From 60cff4e1244e7317117a3459a3a82f3f6a7f5ffd Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 00:07:44 +0200
Subject: [PATCH 01/30] Initialized register_data.

---
 src/dynsight/_internal/logs.py | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 6bf9afe6..4742e5c1 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -2,7 +2,7 @@
 
 from datetime import datetime, timezone
 from pathlib import Path
-
+from dynsight.trajectory import Insight
 
 class Logger:
     """Creates and save human-readible log."""
@@ -24,6 +24,8 @@ def clear(self) -> None:
 
     def get(self) -> str:
         return "\n".join(self._log)
-
+    
+    def register_data(self, insight: Insight) -> None:
+        self.log(f"Registered data: {insight}")
 
 logger = Logger()

From b9fe8725eea176faffbc29b28cca6dad82892a27 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 00:20:23 +0200
Subject: [PATCH 02/30] Added extraction.

---
 src/dynsight/_internal/logs.py               | 45 +++++++++++++++++++-
 src/dynsight/_internal/trajectory/insight.py |  3 ++
 2 files changed, 47 insertions(+), 1 deletion(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 4742e5c1..8ed431d6 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -1,14 +1,19 @@
 """logging package."""
 
+from __future__ import annotations
+
 from datetime import datetime, timezone
 from pathlib import Path
-from dynsight.trajectory import Insight
 
+import numpy as np
+
+from dynsight.trajectory import Insight
 class Logger:
     """Creates and save human-readible log."""
 
     def __init__(self) -> None:
         self._log: list[str] = []
+        self._registered_data: list[Insight] = []
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
@@ -21,11 +26,49 @@ def save(self, filename: Path) -> None:
 
     def clear(self) -> None:
         self._log = []
+        self._registered_data = []
 
     def get(self) -> str:
         return "\n".join(self._log)
     
     def register_data(self, insight: Insight) -> None:
+        self._registered_data.append(insight)
         self.log(f"Registered data: {insight}")
+    
+    def extract_datasets(
+        self,
+        output_dir: Path | str = Path("output"),
+    ) -> list[Path]:
+        output_path = Path(output_dir)
+        output_path.mkdir(parents=True, exist_ok=True)
+
+        saved_paths: list[Path] = []
+        for index, insight in enumerate(self._registered_data, start=1):
+            base_name = insight.meta.get("name") if isinstance(insight.meta, dict) else None
+            if isinstance(base_name, str) and base_name:
+                sanitized = "".join(
+                    ch if ch.isalnum() or ch in {"-", "_"} else "_"
+                    for ch in base_name
+                ).strip("_")
+                base_filename = sanitized or f"dataset_{index}"
+            else:
+                base_filename = f"dataset_{index}"
+
+            filename = output_path / f"{base_filename}.npy"
+
+            counter = 1
+            candidate = filename
+            while candidate.exists():
+                candidate = output_path / f"{base_filename}_{counter}.npy"
+                counter += 1
+            filename = candidate
+
+            np.save(filename, insight.dataset)
+            saved_paths.append(filename)
+            self.log(f"Dataset saved to {filename}.")
+
+        self._registered_data = []
+
+        return saved_paths
 
 logger = Logger()
diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index 577a7cce..9a75e768 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -32,6 +32,9 @@ class Insight:
     dataset: NDArray[np.float64]
     meta: dict[str, Any] = field(default_factory=dict)
 
+    def __post_init__(self) -> None:
+        logger.register_data(self)
+
     def dump_to_json(self, file_path: Path) -> None:
         """Save the Insight to a JSON file and  .npy file."""
         # Save dataset as .npy

From 41654bf8664ce2a40064b6b2db5e9d0373cef75c Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 00:25:40 +0200
Subject: [PATCH 03/30] Fixed circular input.

---
 src/dynsight/_internal/logs.py | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 8ed431d6..3702c408 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -5,15 +5,19 @@
 from datetime import datetime, timezone
 from pathlib import Path
 
+from typing import TYPE_CHECKING
+
 import numpy as np
 
-from dynsight.trajectory import Insight
+if TYPE_CHECKING:
+    from dynsight.trajectory import Insight
+
 class Logger:
     """Creates and save human-readible log."""
 
     def __init__(self) -> None:
         self._log: list[str] = []
-        self._registered_data: list[Insight] = []
+        self._registered_data: list["Insight"] = []
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
@@ -31,7 +35,7 @@ def clear(self) -> None:
     def get(self) -> str:
         return "\n".join(self._log)
     
-    def register_data(self, insight: Insight) -> None:
+    def register_data(self, insight: "Insight") -> None:
         self._registered_data.append(insight)
         self.log(f"Registered data: {insight}")
     

From 5dbec45491efae98cb000032658680267a2a1208 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 00:43:54 +0200
Subject: [PATCH 04/30] Updated meta and dataset names.

---
 src/dynsight/_internal/logs.py                | 24 ++++++++++++-------
 src/dynsight/_internal/trajectory/insight.py  |  4 ++++
 .../_internal/trajectory/trajectory.py        | 10 ++++----
 3 files changed, 25 insertions(+), 13 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 3702c408..7e05faa3 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -48,15 +48,21 @@ def extract_datasets(
 
         saved_paths: list[Path] = []
         for index, insight in enumerate(self._registered_data, start=1):
-            base_name = insight.meta.get("name") if isinstance(insight.meta, dict) else None
-            if isinstance(base_name, str) and base_name:
-                sanitized = "".join(
-                    ch if ch.isalnum() or ch in {"-", "_"} else "_"
-                    for ch in base_name
-                ).strip("_")
-                base_filename = sanitized or f"dataset_{index}"
-            else:
-                base_filename = f"dataset_{index}"
+            base_filename = f"dataset_{index}"
+            if isinstance(insight.meta, dict) and insight.meta:
+                sanitized_values = []
+
+                for value in insight.meta.values():
+                    value_str = str(value)
+                    sanitized = "".join(
+                        ch if ch.isalnum() or ch in {"-", "_"} else "_"
+                        for ch in value_str
+                    ).strip("_")
+                    if sanitized:
+                        sanitized_values.append(sanitized)
+
+                if sanitized_values:
+                    base_filename = "_".join(sanitized_values)
 
             filename = output_path / f"{base_filename}.npy"
 
diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index 9a75e768..5699cf3f 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -145,6 +145,10 @@ def get_angular_velocity(self, delay: int = 1) -> Insight:
         theta = dynsight.soap.timesoap(self.dataset, delay=delay)
         attr_dict = self.meta.copy()
         attr_dict.update({"delay": delay})
+        if self.meta.get("name") == "soap":
+            attr_dict.update({"name": "timesoap"})
+        else:
+            attr_dict.update({"name": "angular_velocity"})
 
         logger.log(f"Computed angular velocity with args {attr_dict}.")
         return Insight(dataset=theta, meta=attr_dict)
diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index d45d3e29..e020963d 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -156,7 +156,7 @@ def get_coord_number(
             delay=delay,
         )
 
-        attr_dict = {"r_cut": r_cut, "delay": delay, "selection": selection}
+        attr_dict = {"name":"coord_number", "r_cut": r_cut, "delay": delay, "selection": selection}
         logger.log(f"Computed coord_number using args {attr_dict}.")
         return neigcounts, Insight(
             dataset=nn.astype(np.float64),
@@ -193,7 +193,7 @@ def get_lens(
             delay=delay,
         )
 
-        attr_dict = {"r_cut": r_cut, "delay": delay, "selection": selection}
+        attr_dict = {"name":"lens", "r_cut": r_cut, "delay": delay, "selection": selection}
         logger.log(f"Computed LENS using args {attr_dict}.")
 
         return neigcounts, Insight(
@@ -228,6 +228,7 @@ def get_soap(
             trajslice=self.trajslice,
         )
         attr_dict = {
+            "name":"soap", 
             "r_cut": r_cut,
             "n_max": n_max,
             "l_max": l_max,
@@ -267,7 +268,7 @@ def get_orientational_op(
             order=order,
         )
 
-        attr_dict = {"r_cut": r_cut, "order": order, "selection": selection}
+        attr_dict = {"name":"orientational_op", "r_cut": r_cut, "order": order, "selection": selection}
 
         logger.log(
             f"Computed orientational order parameter using args {attr_dict}."
@@ -305,7 +306,7 @@ def get_velocity_alignment(
             neigh_list_per_frame=neigcounts,
         )
 
-        attr_dict = {"r_cut": r_cut, "selection": selection}
+        attr_dict = {"name":"velocity_alignement", "r_cut": r_cut, "selection": selection}
 
         logger.log(
             f"Computed average velocity alignment using args {attr_dict}."
@@ -348,6 +349,7 @@ def get_rdf(
             step=trajslice.step,
         )
         attr_dict = {
+            "name":"rdf", 
             "distances_range": distances_range,
             "s1": s1,
             "s2": s2,

From 0c801c77c25c79c93bef0c0fc0dec4974c62c892 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 10:44:47 +0200
Subject: [PATCH 05/30] added get_timesoap().

---
 src/dynsight/_internal/logs.py                | 11 +--
 src/dynsight/_internal/trajectory/insight.py  |  5 +-
 .../_internal/trajectory/trajectory.py        | 77 +++++++++++++++++--
 3 files changed, 78 insertions(+), 15 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 7e05faa3..541e74e1 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -4,7 +4,6 @@
 
 from datetime import datetime, timezone
 from pathlib import Path
-
 from typing import TYPE_CHECKING
 
 import numpy as np
@@ -12,12 +11,13 @@
 if TYPE_CHECKING:
     from dynsight.trajectory import Insight
 
+
 class Logger:
     """Creates and save human-readible log."""
 
     def __init__(self) -> None:
         self._log: list[str] = []
-        self._registered_data: list["Insight"] = []
+        self._registered_data: list[Insight] = []
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
@@ -34,11 +34,11 @@ def clear(self) -> None:
 
     def get(self) -> str:
         return "\n".join(self._log)
-    
-    def register_data(self, insight: "Insight") -> None:
+
+    def register_data(self, insight: Insight) -> None:
         self._registered_data.append(insight)
         self.log(f"Registered data: {insight}")
-    
+
     def extract_datasets(
         self,
         output_dir: Path | str = Path("output"),
@@ -81,4 +81,5 @@ def extract_datasets(
 
         return saved_paths
 
+
 logger = Logger()
diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index 5699cf3f..520e5c14 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -145,10 +145,7 @@ def get_angular_velocity(self, delay: int = 1) -> Insight:
         theta = dynsight.soap.timesoap(self.dataset, delay=delay)
         attr_dict = self.meta.copy()
         attr_dict.update({"delay": delay})
-        if self.meta.get("name") == "soap":
-            attr_dict.update({"name": "timesoap"})
-        else:
-            attr_dict.update({"name": "angular_velocity"})
+        attr_dict.update({"name": "angular_velocity"})
 
         logger.log(f"Computed angular velocity with args {attr_dict}.")
         return Insight(dataset=theta, meta=attr_dict)
diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index e020963d..e34a7fa0 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -156,7 +156,12 @@ def get_coord_number(
             delay=delay,
         )
 
-        attr_dict = {"name":"coord_number", "r_cut": r_cut, "delay": delay, "selection": selection}
+        attr_dict = {
+            "name": "coord_number",
+            "r_cut": r_cut,
+            "delay": delay,
+            "selection": selection,
+        }
         logger.log(f"Computed coord_number using args {attr_dict}.")
         return neigcounts, Insight(
             dataset=nn.astype(np.float64),
@@ -193,7 +198,12 @@ def get_lens(
             delay=delay,
         )
 
-        attr_dict = {"name":"lens", "r_cut": r_cut, "delay": delay, "selection": selection}
+        attr_dict = {
+            "name": "lens",
+            "r_cut": r_cut,
+            "delay": delay,
+            "selection": selection,
+        }
         logger.log(f"Computed LENS using args {attr_dict}.")
 
         return neigcounts, Insight(
@@ -228,7 +238,7 @@ def get_soap(
             trajslice=self.trajslice,
         )
         attr_dict = {
-            "name":"soap", 
+            "name": "soap",
             "r_cut": r_cut,
             "n_max": n_max,
             "l_max": l_max,
@@ -239,6 +249,52 @@ def get_soap(
         logger.log(f"Computed SOAP with args {attr_dict}.")
         return Insight(dataset=soap, meta=attr_dict)
 
+    def get_timesoap(
+        self,
+        r_cut: float,
+        n_max: int,
+        l_max: int,
+        selection: str = "all",
+        centers: str = "all",
+        respect_pbc: bool = True,
+        n_core: int = 1,
+        delay: int = 1,
+    ) -> tuple[Insight, Insight]:
+        """Compute SOAP and then timeSOAP on the trajectory.
+
+        The returned Insights contain the following meta: name, r_cut, n_max,
+        l_max, respect_pbc, centers, selection.
+        For the timeSOAP Insight, also delay is included.
+        """
+        soap_matrix = dynsight.soap.saponify_trajectory(
+            self.universe,
+            soaprcut=r_cut,
+            soapnmax=n_max,
+            soaplmax=l_max,
+            selection=selection,
+            soap_respectpbc=respect_pbc,
+            centers=centers,
+            n_core=n_core,
+            trajslice=self.trajslice,
+        )
+        attr_dict = {
+            "name": "soap",
+            "r_cut": r_cut,
+            "n_max": n_max,
+            "l_max": l_max,
+            "respect_pbc": respect_pbc,
+            "selection": selection,
+            "centers": centers,
+        }
+        soap = Insight(dataset=soap_matrix, meta=attr_dict)
+        logger.log(f"Computed SOAP with args {soap.meta}.")
+
+        timesoap = soap.get_angular_velocity(delay=delay)
+        timesoap.meta.update({"name": "timesoap"})
+
+        logger.log(f"Computed timeSOAP with args {timesoap.meta}.")
+        return soap, timesoap
+
     def get_orientational_op(
         self,
         r_cut: float,
@@ -268,7 +324,12 @@ def get_orientational_op(
             order=order,
         )
 
-        attr_dict = {"name":"orientational_op", "r_cut": r_cut, "order": order, "selection": selection}
+        attr_dict = {
+            "name": "orientational_op",
+            "r_cut": r_cut,
+            "order": order,
+            "selection": selection,
+        }
 
         logger.log(
             f"Computed orientational order parameter using args {attr_dict}."
@@ -306,7 +367,11 @@ def get_velocity_alignment(
             neigh_list_per_frame=neigcounts,
         )
 
-        attr_dict = {"name":"velocity_alignement", "r_cut": r_cut, "selection": selection}
+        attr_dict = {
+            "name": "velocity_alignement",
+            "r_cut": r_cut,
+            "selection": selection,
+        }
 
         logger.log(
             f"Computed average velocity alignment using args {attr_dict}."
@@ -349,7 +414,7 @@ def get_rdf(
             step=trajslice.step,
         )
         attr_dict = {
-            "name":"rdf", 
+            "name": "rdf",
             "distances_range": distances_range,
             "s1": s1,
             "s2": s2,

From 2a21aebb9e12de813456a576439de437ceeae1c1 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 10:57:49 +0200
Subject: [PATCH 06/30] added zip compression.

---
 src/dynsight/_internal/logs.py | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 541e74e1..ee0a158f 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -3,7 +3,9 @@
 from __future__ import annotations
 
 from datetime import datetime, timezone
+from io import BytesIO
 from pathlib import Path
+from zipfile import ZIP_DEFLATED, ZipFile
 from typing import TYPE_CHECKING
 
 import numpy as np
@@ -64,16 +66,21 @@ def extract_datasets(
                 if sanitized_values:
                     base_filename = "_".join(sanitized_values)
 
-            filename = output_path / f"{base_filename}.npy"
+            filename = output_path / f"{base_filename}.zip"
 
             counter = 1
             candidate = filename
             while candidate.exists():
-                candidate = output_path / f"{base_filename}_{counter}.npy"
+                candidate = output_path / f"{base_filename}_{counter}.zip"
                 counter += 1
             filename = candidate
 
-            np.save(filename, insight.dataset)
+            buffer = BytesIO()
+            np.save(buffer, insight.dataset)
+            buffer.seek(0)
+
+            with ZipFile(filename, "w", compression=ZIP_DEFLATED) as archive:
+                archive.writestr(f"{base_filename}.npy", buffer.getvalue())
             saved_paths.append(filename)
             self.log(f"Dataset saved to {filename}.")
 

From 8914f350b46cf728543a49dbafe9cafeaeb8c12d Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 11:33:56 +0200
Subject: [PATCH 07/30] Fixed zip compression.

---
 src/dynsight/_internal/logs.py | 31 ++++++++++++++++++++++---------
 1 file changed, 22 insertions(+), 9 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index ee0a158f..965f236c 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -3,7 +3,6 @@
 from __future__ import annotations
 
 from datetime import datetime, timezone
-from io import BytesIO
 from pathlib import Path
 from zipfile import ZIP_DEFLATED, ZipFile
 from typing import TYPE_CHECKING
@@ -66,25 +65,39 @@ def extract_datasets(
                 if sanitized_values:
                     base_filename = "_".join(sanitized_values)
 
-            filename = output_path / f"{base_filename}.zip"
+            filename = output_path / f"{base_filename}.npy"
 
             counter = 1
             candidate = filename
             while candidate.exists():
-                candidate = output_path / f"{base_filename}_{counter}.zip"
+                candidate = output_path / f"{base_filename}_{counter}.npy"
                 counter += 1
             filename = candidate
 
-            buffer = BytesIO()
-            np.save(buffer, insight.dataset)
-            buffer.seek(0)
-
-            with ZipFile(filename, "w", compression=ZIP_DEFLATED) as archive:
-                archive.writestr(f"{base_filename}.npy", buffer.getvalue())
+            np.save(filename, insight.dataset)
             saved_paths.append(filename)
             self.log(f"Dataset saved to {filename}.")
 
         self._registered_data = []
+        
+        if saved_paths:
+            zip_base = output_path.name
+            zip_filename = output_path.parent / f"{zip_base}.zip"
+
+            counter = 1
+            candidate = zip_filename
+            while candidate.exists():
+                candidate = output_path.parent / f"{zip_base}_{counter}.zip"
+                counter += 1
+            zip_filename = candidate
+
+            with ZipFile(zip_filename, "w", compression=ZIP_DEFLATED) as archive:
+                for file_path in sorted(output_path.rglob("*")):
+                    if file_path.is_file():
+                        archive.write(file_path, arcname=file_path.relative_to(output_path))
+
+            saved_paths.append(zip_filename)
+            self.log(f"Output directory zipped to {zip_filename}.")
 
         return saved_paths
 

From 5928489bcb68154998b0e2cbd67746f045d21e86 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 11:53:08 +0200
Subject: [PATCH 08/30] Simplified function complexity.

---
 src/dynsight/_internal/logs.py | 116 ++++++++++++++++++---------------
 1 file changed, 64 insertions(+), 52 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 965f236c..383bba4c 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -4,8 +4,9 @@
 
 from datetime import datetime, timezone
 from pathlib import Path
-from zipfile import ZIP_DEFLATED, ZipFile
+from tempfile import TemporaryDirectory
 from typing import TYPE_CHECKING
+from zipfile import ZIP_DEFLATED, ZipFile
 
 import numpy as np
 
@@ -45,61 +46,72 @@ def extract_datasets(
         output_dir: Path | str = Path("output"),
     ) -> list[Path]:
         output_path = Path(output_dir)
-        output_path.mkdir(parents=True, exist_ok=True)
+        zip_parent = output_path.parent
+        zip_parent.mkdir(parents=True, exist_ok=True)
 
         saved_paths: list[Path] = []
-        for index, insight in enumerate(self._registered_data, start=1):
-            base_filename = f"dataset_{index}"
-            if isinstance(insight.meta, dict) and insight.meta:
-                sanitized_values = []
-
-                for value in insight.meta.values():
-                    value_str = str(value)
-                    sanitized = "".join(
-                        ch if ch.isalnum() or ch in {"-", "_"} else "_"
-                        for ch in value_str
-                    ).strip("_")
-                    if sanitized:
-                        sanitized_values.append(sanitized)
-
-                if sanitized_values:
-                    base_filename = "_".join(sanitized_values)
-
-            filename = output_path / f"{base_filename}.npy"
-
-            counter = 1
-            candidate = filename
-            while candidate.exists():
-                candidate = output_path / f"{base_filename}_{counter}.npy"
-                counter += 1
-            filename = candidate
-
-            np.save(filename, insight.dataset)
-            saved_paths.append(filename)
-            self.log(f"Dataset saved to {filename}.")
-
-        self._registered_data = []
-        
-        if saved_paths:
-            zip_base = output_path.name
-            zip_filename = output_path.parent / f"{zip_base}.zip"
-
-            counter = 1
-            candidate = zip_filename
-            while candidate.exists():
-                candidate = output_path.parent / f"{zip_base}_{counter}.zip"
-                counter += 1
-            zip_filename = candidate
-
-            with ZipFile(zip_filename, "w", compression=ZIP_DEFLATED) as archive:
-                for file_path in sorted(output_path.rglob("*")):
-                    if file_path.is_file():
-                        archive.write(file_path, arcname=file_path.relative_to(output_path))
-
-            saved_paths.append(zip_filename)
-            self.log(f"Output directory zipped to {zip_filename}.")
+        dataset_files: list[Path] = []
+
+        with TemporaryDirectory(
+            dir=zip_parent, prefix=f"{output_path.name}_"
+        ) as temp_dir:
+            temp_path = Path(temp_dir)
+
+            for index, insight in enumerate(self._registered_data, start=1):
+                base_filename = f"dataset_{index}"
+                if isinstance(insight.meta, dict) and insight.meta:
+                    sanitized_values = []
+                    for value in insight.meta.values():
+                        value_str = str(value)
+                        sanitized = "".join(
+                            ch if ch.isalnum() or ch in {"-", "_"} else "_"
+                            for ch in value_str
+                        ).strip("_")
+                        if sanitized:
+                            sanitized_values.append(sanitized)
+                    if sanitized_values:
+                        base_filename = "_".join(sanitized_values)
+
+                filename = temp_path / f"{base_filename}.npy"
+                counter = 1
+                while filename.exists():
+                    filename = temp_path / f"{base_filename}_{counter}.npy"
+                    counter += 1
+
+                np.save(filename, insight.dataset)
+                dataset_files.append(filename)
+                self.log(f"Dataset prepared: {filename.name}.")
+
+            self._registered_data = []
+
+            if dataset_files:
+                zip_filename = self._create_zip_archive(
+                    dataset_files, output_path, zip_parent
+                )
+                saved_paths.append(zip_filename)
+                self.log(f"Output directory zipped to {zip_filename}.")
 
         return saved_paths
 
+    def _create_zip_archive(
+        self,
+        dataset_files: list[Path],
+        output_path: Path,
+        zip_parent: Path,
+    ) -> Path:
+        zip_base = output_path.name
+        zip_filename = zip_parent / f"{zip_base}.zip"
+
+        counter = 1
+        while zip_filename.exists():
+            zip_filename = zip_parent / f"{zip_base}_{counter}.zip"
+            counter += 1
+
+        with ZipFile(zip_filename, "w", compression=ZIP_DEFLATED) as archive:
+            for file_path in sorted(dataset_files):
+                archive.write(file_path, arcname=file_path.name)
+
+        return zip_filename
+
 
 logger = Logger()

From b8cfe25e3cac1e163f12fadb8c688f311d85e93a Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 9 Oct 2025 11:56:29 +0200
Subject: [PATCH 09/30] changed name of the zip archive.

---
 src/dynsight/_internal/logs.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 383bba4c..276b69bd 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -43,7 +43,7 @@ def register_data(self, insight: Insight) -> None:
 
     def extract_datasets(
         self,
-        output_dir: Path | str = Path("output"),
+        output_dir: Path | str = Path("analysis_archive"),
     ) -> list[Path]:
         output_path = Path(output_dir)
         zip_parent = output_path.parent

From e6cfdd4a80f79e1b5d40e60a30ac9eaf8a9d3cb1 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 30 Oct 2025 11:42:28 +0100
Subject: [PATCH 10/30] Added check of the existence of a premade SOAP dataset.

---
 .../_internal/trajectory/trajectory.py        | 67 +++++++++++--------
 tests/tsoap/test_tsoap.py                     |  4 +-
 2 files changed, 42 insertions(+), 29 deletions(-)

diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index e34a7fa0..ba351821 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -251,9 +251,10 @@ def get_soap(
 
     def get_timesoap(
         self,
-        r_cut: float,
-        n_max: int,
-        l_max: int,
+        r_cut: float | None = None,
+        n_max: int | None = None,
+        l_max: int | None = None,
+        soap_insight: Insight | None = None,
         selection: str = "all",
         centers: str = "all",
         respect_pbc: bool = True,
@@ -262,32 +263,42 @@ def get_timesoap(
     ) -> tuple[Insight, Insight]:
         """Compute SOAP and then timeSOAP on the trajectory.
 
-        The returned Insights contain the following meta: name, r_cut, n_max,
-        l_max, respect_pbc, centers, selection.
-        For the timeSOAP Insight, also delay is included.
+        The returned Insights (soap and timesoap) contain the following meta:
+        name, r_cut, n_max, l_max, respect_pbc, centers, selection.
+        Regarding the timeSOAP Insight, the delay used is also included.
         """
-        soap_matrix = dynsight.soap.saponify_trajectory(
-            self.universe,
-            soaprcut=r_cut,
-            soapnmax=n_max,
-            soaplmax=l_max,
-            selection=selection,
-            soap_respectpbc=respect_pbc,
-            centers=centers,
-            n_core=n_core,
-            trajslice=self.trajslice,
-        )
-        attr_dict = {
-            "name": "soap",
-            "r_cut": r_cut,
-            "n_max": n_max,
-            "l_max": l_max,
-            "respect_pbc": respect_pbc,
-            "selection": selection,
-            "centers": centers,
-        }
-        soap = Insight(dataset=soap_matrix, meta=attr_dict)
-        logger.log(f"Computed SOAP with args {soap.meta}.")
+        if soap_insight is not None:
+            msg = ""
+            if getattr(soap_insight, "meta", {}).get("name") != "soap":
+                msg = (
+                    f"soap_insight.meta['name'] must be 'soap', found: "
+                    f"{soap_insight.meta.get('name', None)}"
+                )
+                raise ValueError(msg)
+            msg = (
+                "Loaded existing soap_insight: parameters r_cut, n_max, l_max,"
+                " selection, centers, and respect_pbc will be ignored."
+            )
+            logger.log(msg)
+            soap = soap_insight
+        else:
+            if r_cut is None or n_max is None or l_max is None:
+                msg = (
+                    "r_cut, n_max e l_max cannot be None"
+                    " if the soap_insight is not provided."
+                )
+                raise ValueError(msg)
+
+            soap = self.get_soap(
+                r_cut=r_cut,
+                n_max=n_max,
+                l_max=l_max,
+                selection=selection,
+                centers=centers,
+                respect_pbc=respect_pbc,
+                n_core=n_core,
+            )
+            logger.log(f"Computed SOAP with args {soap.meta}.")
 
         timesoap = soap.get_angular_velocity(delay=delay)
         timesoap.meta.update({"name": "timesoap"})
diff --git a/tests/tsoap/test_tsoap.py b/tests/tsoap/test_tsoap.py
index f8658ed8..c3b7157a 100644
--- a/tests/tsoap/test_tsoap.py
+++ b/tests/tsoap/test_tsoap.py
@@ -26,7 +26,9 @@ def test_tsoap(case_data: TimeSOAPCaseData) -> None:
         l_max=4,
     )
 
-    test_tsoap = test_soap.get_angular_velocity(delay=case_data.delay)
+    _, test_tsoap = example_trj.get_timesoap(
+        soap_insight=test_soap, delay=case_data.delay
+    )
 
     if not expected_tsoap.exists():
         np.save(expected_tsoap, test_tsoap.dataset)

From b0ac6e69ec0040e9116e82f3a880c86afe5a6c67 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 30 Oct 2025 12:00:13 +0100
Subject: [PATCH 11/30] Update docs with new meta.

---
 src/dynsight/_internal/trajectory/trajectory.py | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index ba351821..12a4c86e 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -142,7 +142,7 @@ def get_coord_number(
                 * neighcounts: a list[list[AtomGroup]], it can be used to
                     speed up subsequent descriptors' computations.
                 * An Insight containing the number of neighbors. It has the
-                    following meta: r_cut, selection.
+                    following meta: name, r_cut, delay, selection.
         """
         if neigcounts is None:
             neigcounts = dynsight.lens.list_neighbours_along_trajectory(
@@ -183,7 +183,7 @@ def get_lens(
                 * neighcounts: a list[list[AtomGroup]], it can be used to
                     speed up subsequent descriptors' computations.
                 * An Insight containing LENS. It has the following meta:
-                    r_cut, selection.
+                    name, r_cut, delay, selection.
         """
         if neigcounts is None:
             neigcounts = dynsight.lens.list_neighbours_along_trajectory(
@@ -223,8 +223,8 @@ def get_soap(
     ) -> Insight:
         """Compute SOAP on the trajectory.
 
-        The returned Insight contains the following meta: r_cut, n_max, l_max,
-        respect_pbc, centers, selection.
+        The returned Insight contains the following meta: name, r_cut, n_max,
+        l_max, respect_pbc, selection, centers.
         """
         soap = dynsight.soap.saponify_trajectory(
             self.universe,
@@ -264,7 +264,7 @@ def get_timesoap(
         """Compute SOAP and then timeSOAP on the trajectory.
 
         The returned Insights (soap and timesoap) contain the following meta:
-        name, r_cut, n_max, l_max, respect_pbc, centers, selection.
+        name, r_cut, n_max, l_max, respect_pbc, selection, centers.
         Regarding the timeSOAP Insight, the delay used is also included.
         """
         if soap_insight is not None:
@@ -320,7 +320,7 @@ def get_orientational_op(
                 * neighcounts: a list[list[AtomGroup]], it can be used to
                     speed up subsequent descriptors' computations.
                 * An Insight containing the orientational order parameter.
-                    It has the following meta: r_cut, order, selection.
+                    It has the following meta: name, r_cut, order, selection.
         """
         if neigcounts is None:
             neigcounts = dynsight.lens.list_neighbours_along_trajectory(
@@ -364,7 +364,7 @@ def get_velocity_alignment(
                 * neighcounts: a list[list[AtomGroup]], it can be used to
                     speed up subsequent descriptors' computations.
                 * An Insight containing the average velocities alignment.
-                    It has the following meta: r_cut, selection.
+                    It has the following meta: name, r_cut, selection.
         """
         if neigcounts is None:
             neigcounts = dynsight.lens.list_neighbours_along_trajectory(

From f1f4a719dd563900fdaabbdee044bbfb2d2aa75d Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 30 Oct 2025 14:23:07 +0100
Subject: [PATCH 12/30] Added zip archive test.

---
 src/dynsight/_internal/logs.py |  4 +--
 tests/logger/test_logger.py    | 56 ++++++++++++++++++++++++++++++++++
 tests/tsoap/test_tsoap.py      |  8 ++---
 3 files changed, 61 insertions(+), 7 deletions(-)
 create mode 100644 tests/logger/test_logger.py

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 276b69bd..91a914e3 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -44,7 +44,7 @@ def register_data(self, insight: Insight) -> None:
     def extract_datasets(
         self,
         output_dir: Path | str = Path("analysis_archive"),
-    ) -> list[Path]:
+    ) -> None:
         output_path = Path(output_dir)
         zip_parent = output_path.parent
         zip_parent.mkdir(parents=True, exist_ok=True)
@@ -91,8 +91,6 @@ def extract_datasets(
                 saved_paths.append(zip_filename)
                 self.log(f"Output directory zipped to {zip_filename}.")
 
-        return saved_paths
-
     def _create_zip_archive(
         self,
         dataset_files: list[Path],
diff --git a/tests/logger/test_logger.py b/tests/logger/test_logger.py
new file mode 100644
index 00000000..4a8ee73c
--- /dev/null
+++ b/tests/logger/test_logger.py
@@ -0,0 +1,56 @@
+from __future__ import annotations
+
+import zipfile
+from pathlib import Path
+
+from dynsight.logs import logger
+from dynsight.trajectory import Trj
+
+
+def test_zip_arch() -> None:
+    """Ensure the zip archive is created and contains the expected files."""
+    logger.clear()
+
+    original_dir = Path(__file__).absolute().parent
+    lens_trajectory_file = original_dir / "../systems/2_particles.xyz"
+    tsoap_topology_file = original_dir / "../systems/balls_7_nvt.gro"
+    tsoap_trajectory_file = original_dir / "../systems/balls_7_nvt.xtc"
+
+    lens_traj = Trj.init_from_xyz(lens_trajectory_file, dt=1)
+    tsoap_traj = Trj.init_from_xtc(tsoap_trajectory_file, tsoap_topology_file)
+
+    lens_traj.get_lens(r_cut=4, num_processes=1)
+    tsoap_traj.get_timesoap(r_cut=4, n_max=4, l_max=4)
+
+    logger.extract_datasets(original_dir / "archive")
+
+    zip_files = list(original_dir.glob("*.zip"))
+    assert zip_files, f"No zip archive found in {original_dir}"
+
+    zip_path = zip_files[0]
+
+    try:
+        assert zip_path.exists(), f"Archive not found: {zip_path}"
+
+        with zipfile.ZipFile(zip_path, "r") as zf:
+            names = [
+                Path(name).stem
+                for name in zf.namelist()
+                if not name.endswith("/")
+            ]
+            n_insight_computed = 3
+            assert len(names) == n_insight_computed, (
+                f"Expected {n_insight_computed}"
+                f" files in archive, found {len(names)}: {names}"
+            )
+            expected = {
+                "lens_4_1_all",
+                "soap_4_4_4_True_all_all",
+                "timesoap_4_4_4_True_all_all_1",
+            }
+            assert set(names) == expected, f"Unexpected file names: {names}"
+
+    finally:
+        if zip_path.exists():
+            zip_path.unlink(missing_ok=True)
+        logger.clear()
diff --git a/tests/tsoap/test_tsoap.py b/tests/tsoap/test_tsoap.py
index c3b7157a..9576c07a 100644
--- a/tests/tsoap/test_tsoap.py
+++ b/tests/tsoap/test_tsoap.py
@@ -12,10 +12,10 @@
 
 
 def test_tsoap(case_data: TimeSOAPCaseData) -> None:
-    oritinal_dir = Path(__file__).resolve().parent
-    topology_file = oritinal_dir / "../systems/balls_7_nvt.gro"
-    trajectory_file = oritinal_dir / "../systems/balls_7_nvt.xtc"
-    expected_tsoap = oritinal_dir / "test_tsoap" / case_data.expected_tsoap
+    original_dir = Path(__file__).resolve().parent
+    topology_file = original_dir / "../systems/balls_7_nvt.gro"
+    trajectory_file = original_dir / "../systems/balls_7_nvt.xtc"
+    expected_tsoap = original_dir / "test_tsoap" / case_data.expected_tsoap
     universe = MDAnalysis.Universe(topology_file, trajectory_file)
 
     example_trj = Trj(universe)

From b5cade722f900c8f5893d3b005a3c3628074d43e Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 30 Oct 2025 15:12:24 +0100
Subject: [PATCH 13/30] Fix synt_dataset exporting functions.

---
 .../_internal/vision/label_tool/script.js     | 49 +++++++++++--------
 1 file changed, 28 insertions(+), 21 deletions(-)

diff --git a/src/dynsight/_internal/vision/label_tool/script.js b/src/dynsight/_internal/vision/label_tool/script.js
index 79b6f9de..8174e41d 100644
--- a/src/dynsight/_internal/vision/label_tool/script.js
+++ b/src/dynsight/_internal/vision/label_tool/script.js
@@ -327,6 +327,7 @@ exportAllBtn.onclick = async () => {
     }
     const numTrain = Math.floor(images.length * (trainPercent / 100));
     const zip = new JSZip();
+    const datasetName = "yolo_dataset";
     const imgTrain = zip.folder("images/train");
     const imgVal = zip.folder("images/val");
     const lblTrain = zip.folder("labels/train");
@@ -372,18 +373,19 @@ exportAllBtn.onclick = async () => {
     }
 
     const names = Object.keys(labelMap);
-    const yaml = `path: .
-    train: images/train
-    val: images/val
-    nc: ${names.length}
-    names: [${names.map((n) => `'${n}'`).join(", ")}]
-    `;
+    const yaml = [
+        `path: ${datasetName}`,
+        "train: images/train",
+        "val: images/val",
+        `nc: ${names.length}`,
+        `names: [${names.map((n) => `'${n}'`).join(", ")}]`,
+    ].join("\n");
     zip.file("dataset.yaml", yaml);
 
     const content = await zip.generateAsync({ type: "blob" });
     const a = document.createElement("a");
     a.href = URL.createObjectURL(content);
-    a.download = "yolo_dataset.zip";
+    a.download = `${datasetName}.zip`;
     a.click();
     URL.revokeObjectURL(a.href);
 };
@@ -400,20 +402,27 @@ synthBtn.onclick = async () => {
     );
     const width = parseInt(prompt("Image width?", "640"), 10);
     const height = parseInt(prompt("Image height?", "640"), 10);
-
+    const requestedPerImage = parseInt(
+        prompt("Number of objects per image?", "10"),
+        10,
+    );
     if (
         !numImages ||
         Number.isNaN(numImages) ||
         !width ||
         Number.isNaN(width) ||
         !height ||
-        Number.isNaN(height)
+        Number.isNaN(height) ||
+        !requestedPerImage ||
+        Number.isNaN(requestedPerImage) ||
+        requestedPerImage < 1
     ) {
         alert("Invalid parameters.");
         return;
     }
 
     const crops = [];
+    const datasetName = "synt_dataset";
     const labelMap = {};
     let nextId = 0;
     for (const file of images) {
@@ -460,8 +469,7 @@ synthBtn.onclick = async () => {
         ctx.fillRect(0, 0, width, height);
 
         const placed = [];
-        const numObj = Math.min(5, crops.length);
-        for (let i = 0; i < numObj; i++) {
+        for (let i = 0; i < requestedPerImage; i++) {
             const crop = crops[Math.floor(Math.random() * crops.length)];
             const img = await loadImage(crop.file);
             const c = document.createElement("canvas");
@@ -479,9 +487,7 @@ synthBtn.onclick = async () => {
                 crop.height,
             );
 
-            const scale =
-                (0.15 + 0.15 * Math.random()) *
-                (Math.min(width, height) / Math.max(crop.width, crop.height));
+            const scale = 1
             const w = crop.width * scale;
             const h = crop.height * scale;
 
@@ -539,18 +545,19 @@ synthBtn.onclick = async () => {
     }
 
     const names = Object.keys(labelMap);
-    const yaml = `path: .
-    train: images/train
-    val: images/val
-    nc: ${names.length}
-    names: [${names.map((n) => `'${n}'`).join(", ")}]
-    `;
+    const yaml = [
+        `path: ${datasetName}`,
+        "train: images/train",
+        "val: images/val",
+        `nc: ${names.length}`,
+        `names: [${names.map((n) => `'${n}'`).join(", ")}]`,
+    ].join("\n");
     zip.file("dataset.yaml", yaml);
 
     const content = await zip.generateAsync({ type: "blob" });
     const a = document.createElement("a");
     a.href = URL.createObjectURL(content);
-    a.download = "synt_dataset.zip";
+    a.download = `${datasetName}.zip`;
     a.click();
     URL.revokeObjectURL(a.href);
 };

From a62cf051610f47f66e57cb6d248dff9a833b94d6 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 10:07:50 +0100
Subject: [PATCH 14/30] Removed useless msg variable.

---
 src/dynsight/_internal/trajectory/trajectory.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index 12a4c86e..081160df 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -268,7 +268,6 @@ def get_timesoap(
         Regarding the timeSOAP Insight, the delay used is also included.
         """
         if soap_insight is not None:
-            msg = ""
             if getattr(soap_insight, "meta", {}).get("name") != "soap":
                 msg = (
                     f"soap_insight.meta['name'] must be 'soap', found: "

From 940a7afc796250cf8b12bd2c9621ba5cdcbf0706 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 11:03:56 +0100
Subject: [PATCH 15/30] Updated citations and Acknowledgements.

---
 docs/source/index.rst | 27 +++++++++++++--------------
 1 file changed, 13 insertions(+), 14 deletions(-)

diff --git a/docs/source/index.rst b/docs/source/index.rst
index 3ae663ba..4561fdb8 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -119,19 +119,19 @@ There are examples throughout the documentation and available in
 the ``examples/`` directory of this repository.
 
 There are also examples available in the ``cpctools`` repository
-`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`
+`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
 
 
 How To Cite
 ===========
 
-If you use ``dynsight`` please cite
+If you use ``dynsight`` please cite:
 
-    https://github.com/GMPavanLab/dynsight
+S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan  
+*dynsight: an open Python platform for simulation and experimental trajectory data analysis*  
+arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
-and
-
-    TBD
+``dynsight`` uses many different open-source packages. Please cite them when appropriate:
 
 * Most modules also use MDAnalysis, https://www.mdanalysis.org/pages/citations/
 * If you use SOAP, please cite https://doi.org/10.1103/PhysRevB.87.184115 and DScribe https://singroup.github.io/dscribe/latest/citing.html
@@ -146,14 +146,13 @@ and
 Acknowledgements
 ================
 
-We developed this code when working in the Pavan group,
-https://www.gmpavanlab.polito.it/, whose members often provide very valuable
-feedback, which we gratefully acknowledge.
-
-Much of the original code in ``cpctools`` was written by Daniele Rapetti (Iximiel).
-
-The work was funded by the European Union and ERC under projects DYNAPOL and the
-NextGenerationEU project, CAGEX.
+``dynsight`` is developed by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members have provided and continuously provide with their daily work useful feedbacks,
+which we gratefully acknowledge. 
+This work is made possible thanks to the funding received by the European Research Council
+under the European Union’s Horizon 2020 research and innovation program
+(Grant Agreement No. 818776 - DYNAPOL, to G.M.P.), which G.M.P. and the whole Pavan
+group thankfully acknowledge. 
 
 Indices and tables
 ------------------

From 4282e14f9b115cbd39e5b09946fc5693a2f194c1 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 16:59:21 +0100
Subject: [PATCH 16/30] Initialized logs doc.

---
 docs/source/index.rst |  1 +
 docs/source/logs.rst  | 13 +++++++++++++
 2 files changed, 14 insertions(+)
 create mode 100644 docs/source/logs.rst

diff --git a/docs/source/index.rst b/docs/source/index.rst
index 4561fdb8..7c60a5c5 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -16,6 +16,7 @@
    analysis <analysis>
    data processing <data_processing>
    HDF5er <hdf5er>
+   logs <logs>
 
 .. toctree::
   :hidden:
diff --git a/docs/source/logs.rst b/docs/source/logs.rst
new file mode 100644
index 00000000..cfd874ef
--- /dev/null
+++ b/docs/source/logs.rst
@@ -0,0 +1,13 @@
+Logs
+====
+
+dynsight logging system.
+
+-----
+Usage
+-----
+
+.. toctree::
+  :maxdepth: 1
+
+  Logs <_autosummary/dynsight.logs.rst>

From fb2918f9d50de645977edf5f722e43c1eb94a443 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 17:02:07 +0100
Subject: [PATCH 17/30] Initializing memory checks.

---
 src/dynsight/_internal/logs.py | 89 ++++++++++++++++++++++++++++++----
 tests/logger/test_logger.py    |  4 +-
 2 files changed, 82 insertions(+), 11 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 91a914e3..745ae2ae 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+import sys
 from datetime import datetime, timezone
 from pathlib import Path
 from tempfile import TemporaryDirectory
@@ -13,6 +14,46 @@
 if TYPE_CHECKING:
     from dynsight.trajectory import Insight
 
+import logging
+
+COLORS = {
+    "DEBUG": "\033[36m",
+    "INF": "\033[32m",
+    "WRN": "\033[33m",
+    "ERR": "\033[31m",
+    "CRT": "\033[41m",
+}
+RESET = "\033[0m"
+
+LEVEL_ALIASES = {
+    "DEBUG": "DBG",
+    "INFO": "INF",
+    "WARNING": "WRN",
+    "ERROR": "ERR",
+    "CRITICAL": "CRT",
+}
+
+
+class ColorFormatter(logging.Formatter):
+    def format(self, record: logging.LogRecord) -> str:
+        alias = LEVEL_ALIASES.get(record.levelname, record.levelname)
+        color = COLORS.get(alias, "")
+        record.levelname = f"{color}{alias:^3}{RESET}"
+        record.msg = f"{color}{record.msg}{RESET}"
+        return super().format(record)
+
+
+handler = logging.StreamHandler(sys.stdout)
+formatter = ColorFormatter(
+    fmt="%(asctime)s | %(levelname)s | %(message)s", datefmt="%Y-%m-%d %H:%M"
+)
+handler.setFormatter(formatter)
+
+console = logging.getLogger(__name__)
+console.setLevel(logging.DEBUG)
+console.addHandler(handler)
+console.propagate = False
+
 
 class Logger:
     """Creates and save human-readible log."""
@@ -23,14 +64,15 @@ def __init__(self) -> None:
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
-        entry = f"[{timestamp}] {msg}"
-        self._log.append(entry)
+        history_entry = f"[{timestamp}] {msg}"
+        console.info(msg)
+        self._log.append(history_entry)
 
-    def save(self, filename: Path) -> None:
+    def save_history(self, filename: Path) -> None:
         with filename.open("w", encoding="utf-8") as f:
             f.write("\n".join(self._log))
 
-    def clear(self) -> None:
+    def clear_history(self) -> None:
         self._log = []
         self._registered_data = []
 
@@ -38,8 +80,41 @@ def get(self) -> str:
         return "\n".join(self._log)
 
     def register_data(self, insight: Insight) -> None:
+        for existing in self._registered_data:
+            if existing.meta == insight.meta:
+                console.warning("Insight already registered, skipping.")
+                return
+
+        insight_bytes = insight.dataset.nbytes
         self._registered_data.append(insight)
-        self.log(f"Registered data: {insight}")
+
+        total_bytes = sum(
+            x.dataset.nbytes
+            if isinstance(x.dataset, np.ndarray)
+            else sys.getsizeof(x.dataset)
+            for x in self._registered_data
+        )
+
+        bytes_in_kb = 1024
+        bytes_in_mb = bytes_in_kb**2
+        bytes_in_gb = bytes_in_kb**3
+
+        def _format_size(bytes_val: int) -> str:
+            gb = bytes_val / bytes_in_gb
+            mb = bytes_val / bytes_in_mb
+            kb = bytes_val / bytes_in_kb
+            thr = 0.5
+            if gb >= thr:
+                return f"{gb:.2f} GB"
+            if mb >= thr:
+                return f"{mb:.2f} MB"
+            return f"{kb:.2f} KB"
+
+        added_size = _format_size(insight_bytes)
+        total_size = _format_size(total_bytes)
+
+        console.warning(f"Registering dataset with size: {added_size}.")
+        console.warning(f"RAM occupied by dynsight datasets: {total_size}.")
 
     def extract_datasets(
         self,
@@ -73,10 +148,6 @@ def extract_datasets(
                         base_filename = "_".join(sanitized_values)
 
                 filename = temp_path / f"{base_filename}.npy"
-                counter = 1
-                while filename.exists():
-                    filename = temp_path / f"{base_filename}_{counter}.npy"
-                    counter += 1
 
                 np.save(filename, insight.dataset)
                 dataset_files.append(filename)
diff --git a/tests/logger/test_logger.py b/tests/logger/test_logger.py
index 4a8ee73c..4b96a74d 100644
--- a/tests/logger/test_logger.py
+++ b/tests/logger/test_logger.py
@@ -9,7 +9,7 @@
 
 def test_zip_arch() -> None:
     """Ensure the zip archive is created and contains the expected files."""
-    logger.clear()
+    logger.clear_history()
 
     original_dir = Path(__file__).absolute().parent
     lens_trajectory_file = original_dir / "../systems/2_particles.xyz"
@@ -53,4 +53,4 @@ def test_zip_arch() -> None:
     finally:
         if zip_path.exists():
             zip_path.unlink(missing_ok=True)
-        logger.clear()
+        logger.clear_history()

From 15cccee715c519b23896f15cd0cbf09727d000ad Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 17:34:00 +0100
Subject: [PATCH 18/30] fix error in timesoap name (log).

---
 src/dynsight/_internal/trajectory/insight.py    | 5 ++++-
 src/dynsight/_internal/trajectory/trajectory.py | 1 -
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index 520e5c14..5699cf3f 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -145,7 +145,10 @@ def get_angular_velocity(self, delay: int = 1) -> Insight:
         theta = dynsight.soap.timesoap(self.dataset, delay=delay)
         attr_dict = self.meta.copy()
         attr_dict.update({"delay": delay})
-        attr_dict.update({"name": "angular_velocity"})
+        if self.meta.get("name") == "soap":
+            attr_dict.update({"name": "timesoap"})
+        else:
+            attr_dict.update({"name": "angular_velocity"})
 
         logger.log(f"Computed angular velocity with args {attr_dict}.")
         return Insight(dataset=theta, meta=attr_dict)
diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index 081160df..0f178790 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -300,7 +300,6 @@ def get_timesoap(
             logger.log(f"Computed SOAP with args {soap.meta}.")
 
         timesoap = soap.get_angular_velocity(delay=delay)
-        timesoap.meta.update({"name": "timesoap"})
 
         logger.log(f"Computed timeSOAP with args {timesoap.meta}.")
         return soap, timesoap

From 6a7a54136cc4bc9843c70c6362888758ac66ab47 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 3 Nov 2025 17:45:00 +0100
Subject: [PATCH 19/30] avoiding RAM linear occupancy.

---
 src/dynsight/_internal/logs.py | 125 +++++++++++++++++++++------------
 1 file changed, 81 insertions(+), 44 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 745ae2ae..e47d6564 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -3,10 +3,11 @@
 from __future__ import annotations
 
 import sys
+from dataclasses import dataclass
 from datetime import datetime, timezone
 from pathlib import Path
 from tempfile import TemporaryDirectory
-from typing import TYPE_CHECKING
+from typing import TYPE_CHECKING, Any
 from zipfile import ZIP_DEFLATED, ZipFile
 
 import numpy as np
@@ -55,12 +56,20 @@ def format(self, record: logging.LogRecord) -> str:
 console.propagate = False
 
 
+@dataclass
+class RegisteredDataset:
+    meta: Any
+    path: Path
+
+
 class Logger:
     """Creates and save human-readible log."""
 
     def __init__(self) -> None:
         self._log: list[str] = []
-        self._registered_data: list[Insight] = []
+        self._registered_data: list[RegisteredDataset] = []
+        self._temp_dir: TemporaryDirectory[str] | None = None
+        self._temp_path: Path | None = None
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
@@ -74,6 +83,7 @@ def save_history(self, filename: Path) -> None:
 
     def clear_history(self) -> None:
         self._log = []
+        self._cleanup_temp_dir()
         self._registered_data = []
 
     def get(self) -> str:
@@ -86,13 +96,21 @@ def register_data(self, insight: Insight) -> None:
                 return
 
         insight_bytes = insight.dataset.nbytes
-        self._registered_data.append(insight)
+
+        temp_path = self._ensure_temp_dir()
+
+        base_filename = self._build_base_filename(insight)
+        filename = self._make_unique_filename(temp_path, base_filename)
+
+        np.save(filename, insight.dataset)
+
+        dataset_entry = RegisteredDataset(meta=insight.meta, path=filename)
+        self._registered_data.append(dataset_entry)
 
         total_bytes = sum(
-            x.dataset.nbytes
-            if isinstance(x.dataset, np.ndarray)
-            else sys.getsizeof(x.dataset)
-            for x in self._registered_data
+            entry.path.stat().st_size
+            for entry in self._registered_data
+            if entry.path.exists()
         )
 
         bytes_in_kb = 1024
@@ -114,7 +132,8 @@ def _format_size(bytes_val: int) -> str:
         total_size = _format_size(total_bytes)
 
         console.warning(f"Registering dataset with size: {added_size}.")
-        console.warning(f"RAM occupied by dynsight datasets: {total_size}.")
+        console.warning(f"Disk used by dynsight datasets: {total_size}.")
+        self.log(f"Dataset prepared: {filename.name}.")
 
     def extract_datasets(
         self,
@@ -125,42 +144,22 @@ def extract_datasets(
         zip_parent.mkdir(parents=True, exist_ok=True)
 
         saved_paths: list[Path] = []
-        dataset_files: list[Path] = []
-
-        with TemporaryDirectory(
-            dir=zip_parent, prefix=f"{output_path.name}_"
-        ) as temp_dir:
-            temp_path = Path(temp_dir)
-
-            for index, insight in enumerate(self._registered_data, start=1):
-                base_filename = f"dataset_{index}"
-                if isinstance(insight.meta, dict) and insight.meta:
-                    sanitized_values = []
-                    for value in insight.meta.values():
-                        value_str = str(value)
-                        sanitized = "".join(
-                            ch if ch.isalnum() or ch in {"-", "_"} else "_"
-                            for ch in value_str
-                        ).strip("_")
-                        if sanitized:
-                            sanitized_values.append(sanitized)
-                    if sanitized_values:
-                        base_filename = "_".join(sanitized_values)
-
-                filename = temp_path / f"{base_filename}.npy"
-
-                np.save(filename, insight.dataset)
-                dataset_files.append(filename)
-                self.log(f"Dataset prepared: {filename.name}.")
-
-            self._registered_data = []
-
-            if dataset_files:
-                zip_filename = self._create_zip_archive(
-                    dataset_files, output_path, zip_parent
-                )
-                saved_paths.append(zip_filename)
-                self.log(f"Output directory zipped to {zip_filename}.")
+
+        dataset_files = [
+            entry.path
+            for entry in self._registered_data
+            if entry.path.exists()
+        ]
+
+        if dataset_files:
+            zip_filename = self._create_zip_archive(
+                dataset_files, output_path, zip_parent
+            )
+            saved_paths.append(zip_filename)
+            self.log(f"Output directory zipped to {zip_filename}.")
+
+        self._cleanup_temp_dir()
+        self._registered_data = []
 
     def _create_zip_archive(
         self,
@@ -182,5 +181,43 @@ def _create_zip_archive(
 
         return zip_filename
 
+    def _ensure_temp_dir(self) -> Path:
+        if self._temp_dir is None or self._temp_path is None:
+            self._temp_dir = TemporaryDirectory(prefix="analysis_archive_")
+            self._temp_path = Path(self._temp_dir.name)
+        return self._temp_path
+
+    def _cleanup_temp_dir(self) -> None:
+        if self._temp_dir is not None:
+            self._temp_dir.cleanup()
+        self._temp_dir = None
+        self._temp_path = None
+
+    def _build_base_filename(self, insight: Insight) -> str:
+        base_filename = "dataset"
+        if isinstance(insight.meta, dict) and insight.meta:
+            sanitized_values = []
+            for value in insight.meta.values():
+                value_str = str(value)
+                sanitized = "".join(
+                    ch if ch.isalnum() or ch in {"-", "_"} else "_"
+                    for ch in value_str
+                ).strip("_")
+                if sanitized:
+                    sanitized_values.append(sanitized)
+            if sanitized_values:
+                base_filename = "_".join(sanitized_values)
+        return base_filename
+
+    def _make_unique_filename(
+        self, temp_path: Path, base_filename: str
+    ) -> Path:
+        filename = temp_path / f"{base_filename}.npy"
+        counter = 1
+        while filename.exists():
+            filename = temp_path / f"{base_filename}_{counter}.npy"
+            counter += 1
+        return filename
+
 
 logger = Logger()

From 912aa985f4461eeed7ad330a8879cf84ff517da0 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Tue, 4 Nov 2025 17:55:23 +0100
Subject: [PATCH 20/30] Added auto_register toggle.

---
 src/dynsight/_internal/logs.py               | 21 ++++++++++++++++++--
 src/dynsight/_internal/trajectory/insight.py |  3 ++-
 2 files changed, 21 insertions(+), 3 deletions(-)

diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index e47d6564..bcf62ad7 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -65,11 +65,26 @@ class RegisteredDataset:
 class Logger:
     """Creates and save human-readible log."""
 
-    def __init__(self) -> None:
+    def __init__(
+        self,
+        *,
+        auto_register: bool = True,
+    ) -> None:
         self._log: list[str] = []
         self._registered_data: list[RegisteredDataset] = []
         self._temp_dir: TemporaryDirectory[str] | None = None
         self._temp_path: Path | None = None
+        self.auto_register = auto_register
+
+    def configure(
+        self,
+        *,
+        auto_register: bool | None = None,
+    ) -> None:
+        if auto_register is not None:
+            self.auto_register = auto_register
+            state = "enabled" if auto_register else "disabled"
+            console.info(f"Automatic dataset registration {state}.")
 
     def log(self, msg: str) -> None:
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
@@ -139,12 +154,14 @@ def extract_datasets(
         self,
         output_dir: Path | str = Path("analysis_archive"),
     ) -> None:
+        if self._registered_data == []:
+            console.error("No datasets to extract.")
+            return
         output_path = Path(output_dir)
         zip_parent = output_path.parent
         zip_parent.mkdir(parents=True, exist_ok=True)
 
         saved_paths: list[Path] = []
-
         dataset_files = [
             entry.path
             for entry in self._registered_data
diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index 5699cf3f..183dc50d 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -33,7 +33,8 @@ class Insight:
     meta: dict[str, Any] = field(default_factory=dict)
 
     def __post_init__(self) -> None:
-        logger.register_data(self)
+        if logger.auto_register:
+            logger.register_data(self)
 
     def dump_to_json(self, file_path: Path) -> None:
         """Save the Insight to a JSON file and  .npy file."""

From 2627de210f67cb7e4ff3d1b7272060f40f5e41a8 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Sat, 8 Nov 2025 11:55:23 +0100
Subject: [PATCH 21/30] Added docs.

---
 docs/source/logs.rst           | 14 +++++++++++
 src/dynsight/_internal/logs.py | 45 ++++++++++++++++++++++++++++++----
 src/dynsight/logs.py           |  3 ++-
 3 files changed, 56 insertions(+), 6 deletions(-)

diff --git a/docs/source/logs.rst b/docs/source/logs.rst
index cfd874ef..0a2eb9d8 100644
--- a/docs/source/logs.rst
+++ b/docs/source/logs.rst
@@ -3,6 +3,20 @@ Logs
 
 dynsight logging system.
 
+.. warning::
+
+   A default instance of :class:`Logger` is **automatically created** when importing the ``dynsight`` package.  
+   This instance is available as ``dynsight.logs.logger``.
+
+   You can configure it, for example to disable the automatic registration of datasets, using:
+
+   .. code-block:: python
+
+      import dynsight
+      dynsight.logs.logger.configure(auto_register=False)
+
+   You can also access all its attributes and methods described in the Logs page below.
+
 -----
 Usage
 -----
diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index bcf62ad7..2c90e84c 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -79,32 +79,61 @@ def __init__(
     def configure(
         self,
         *,
-        auto_register: bool | None = None,
+        auto_register: bool = True,
     ) -> None:
-        if auto_register is not None:
-            self.auto_register = auto_register
-            state = "enabled" if auto_register else "disabled"
-            console.info(f"Automatic dataset registration {state}.")
+        """Adjusts the runtime configuration of the logger.
+
+        Parameters:
+            auto_register:
+                Enables or disables automatic dataset registration.
+                When set to `True`, every processed dataset will be
+                automatically saved into a temporary archive.
+                When `False`, datasets must be explicitly registered
+                via `register_data()`.
+        """
+        self.auto_register = auto_register
+        state = "enabled" if auto_register else "disabled"
+        console.info(f"Automatic dataset registration {state}.")
 
     def log(self, msg: str) -> None:
+        """Records an informational message to the log.
+
+        Parameters:
+            msg:
+                The message to record.
+        """
         timestamp = datetime.now(timezone.utc).strftime("%Y-%m-%d %H:%M:%S")
         history_entry = f"[{timestamp}] {msg}"
         console.info(msg)
         self._log.append(history_entry)
 
     def save_history(self, filename: Path) -> None:
+        """Saves the current log history to a text file.
+
+        Parameters:
+            filename:
+                The file path where the log history will be written.
+        """
         with filename.open("w", encoding="utf-8") as f:
             f.write("\n".join(self._log))
 
     def clear_history(self) -> None:
+        """Clears the current log history and registered datasets."""
         self._log = []
         self._cleanup_temp_dir()
         self._registered_data = []
 
     def get(self) -> str:
+        """Retrieves the current log history as a string."""
         return "\n".join(self._log)
 
     def register_data(self, insight: Insight) -> None:
+        """Registers and saves a dataset associated with an `Insight` instance.
+
+        Parameters:
+            insight:
+                the `Insight` to be registered.
+        """
         for existing in self._registered_data:
             if existing.meta == insight.meta:
                 console.warning("Insight already registered, skipping.")
@@ -154,6 +183,12 @@ def extract_datasets(
         self,
         output_dir: Path | str = Path("analysis_archive"),
     ) -> None:
+        """Exports all registered datasets into a ZIP archive.
+
+        Parameters:
+            output_dir:
+                The directory where the ZIP archive will be saved.
+        """
         if self._registered_data == []:
             console.error("No datasets to extract.")
             return
diff --git a/src/dynsight/logs.py b/src/dynsight/logs.py
index 00128318..1b5f082f 100644
--- a/src/dynsight/logs.py
+++ b/src/dynsight/logs.py
@@ -1,7 +1,8 @@
 """logging package."""
 
-from dynsight._internal.logs import logger
+from dynsight._internal.logs import Logger, logger
 
 __all__ = [
+    "Logger",
     "logger",
 ]

From 0b2e4335d4b5601444d87a6fb6c6c32cdaed4491 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Sat, 8 Nov 2025 12:17:51 +0100
Subject: [PATCH 22/30] Fixing arguments name issues.

---
 src/dynsight/_internal/trajectory/trajectory.py | 5 ++---
 tests/logger/test_logger.py                     | 2 +-
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/dynsight/_internal/trajectory/trajectory.py b/src/dynsight/_internal/trajectory/trajectory.py
index 8a114a09..b7ff5ea7 100644
--- a/src/dynsight/_internal/trajectory/trajectory.py
+++ b/src/dynsight/_internal/trajectory/trajectory.py
@@ -160,7 +160,6 @@ def get_coord_number(
         attr_dict = {
             "name": "coord_number",
             "r_cut": r_cut,
-            "delay": delay,
             "selection": selection,
         }
         logger.log(f"Computed coord_number using args {attr_dict}.")
@@ -259,7 +258,7 @@ def get_timesoap(
         selection: str = "all",
         centers: str = "all",
         respect_pbc: bool = True,
-        n_core: int = 1,
+        n_jobs: int = 1,
         delay: int = 1,
     ) -> tuple[Insight, Insight]:
         """Compute SOAP and then timeSOAP on the trajectory.
@@ -296,7 +295,7 @@ def get_timesoap(
                 selection=selection,
                 centers=centers,
                 respect_pbc=respect_pbc,
-                n_core=n_core,
+                n_jobs=n_jobs,
             )
             logger.log(f"Computed SOAP with args {soap.meta}.")
 
diff --git a/tests/logger/test_logger.py b/tests/logger/test_logger.py
index 4b96a74d..27328385 100644
--- a/tests/logger/test_logger.py
+++ b/tests/logger/test_logger.py
@@ -19,7 +19,7 @@ def test_zip_arch() -> None:
     lens_traj = Trj.init_from_xyz(lens_trajectory_file, dt=1)
     tsoap_traj = Trj.init_from_xtc(tsoap_trajectory_file, tsoap_topology_file)
 
-    lens_traj.get_lens(r_cut=4, num_processes=1)
+    lens_traj.get_lens(r_cut=4)
     tsoap_traj.get_timesoap(r_cut=4, n_max=4, l_max=4)
 
     logger.extract_datasets(original_dir / "archive")

From 2f85fb84f443891a29dffe3bd0037163b6a90ebd Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 10 Nov 2025 13:54:06 +0100
Subject: [PATCH 23/30] changing term registration with recording.

---
 docs/source/logs.rst                         |  4 +-
 src/dynsight/_internal/logs.py               | 44 ++++++++++----------
 src/dynsight/_internal/trajectory/insight.py |  4 +-
 3 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/docs/source/logs.rst b/docs/source/logs.rst
index 0a2eb9d8..57f030a6 100644
--- a/docs/source/logs.rst
+++ b/docs/source/logs.rst
@@ -8,12 +8,12 @@ dynsight logging system.
    A default instance of :class:`Logger` is **automatically created** when importing the ``dynsight`` package.  
    This instance is available as ``dynsight.logs.logger``.
 
-   You can configure it, for example to disable the automatic registration of datasets, using:
+   You can configure it, for example to disable the automatic recording of datasets, using:
 
    .. code-block:: python
 
       import dynsight
-      dynsight.logs.logger.configure(auto_register=False)
+      dynsight.logs.logger.configure(auto_recording=False)
 
    You can also access all its attributes and methods described in the Logs page below.
 
diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index 2c90e84c..a448f0f2 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -57,43 +57,43 @@ def format(self, record: logging.LogRecord) -> str:
 
 
 @dataclass
-class RegisteredDataset:
+class RecordedDataset:
     meta: Any
     path: Path
 
 
 class Logger:
-    """Creates and save human-readible log."""
+    """Create and save human-readible log."""
 
     def __init__(
         self,
         *,
-        auto_register: bool = True,
+        auto_recording: bool = True,
     ) -> None:
         self._log: list[str] = []
-        self._registered_data: list[RegisteredDataset] = []
+        self._recorded_data: list[RecordedDataset] = []
         self._temp_dir: TemporaryDirectory[str] | None = None
         self._temp_path: Path | None = None
-        self.auto_register = auto_register
+        self.auto_recording = auto_recording
 
     def configure(
         self,
         *,
-        auto_register: bool = True,
+        auto_recording: bool = True,
     ) -> None:
         """Adjusts the runtime configuration of the logger.
 
         Parameters:
-            auto_register:
-                Enables or disables automatic dataset registration.
+            auto_recording:
+                Enables or disables automatic dataset recording.
                 When set to `True`, every processed dataset will be
                 automatically saved into a temporary archive.
                 When `False`, datasets must be explicitly registered
                 via `register_data()`.
         """
-        self.auto_register = auto_register
-        state = "enabled" if auto_register else "disabled"
-        console.info(f"Automatic dataset registration {state}.")
+        self.auto_recording = auto_recording
+        state = "enabled" if auto_recording else "disabled"
+        console.info(f"Automatic dataset recording {state}.")
 
     def log(self, msg: str) -> None:
         """Records an informational message to the log.
@@ -121,20 +121,20 @@ def clear_history(self) -> None:
         """Clears the current log history and registered datasets."""
         self._log = []
         self._cleanup_temp_dir()
-        self._registered_data = []
+        self._recorded_data = []
 
     def get(self) -> str:
         """Retrieves the current log history as a string."""
         return "\n".join(self._log)
 
-    def register_data(self, insight: Insight) -> None:
-        """Registers and saves a dataset associated with an `Insight` instance.
+    def record_data(self, insight: Insight) -> None:
+        """Record and save a dataset associated with an `Insight` instance.
 
         Parameters:
             insight:
                 the `Insight` to be registered.
         """
-        for existing in self._registered_data:
+        for existing in self._recorded_data:
             if existing.meta == insight.meta:
                 console.warning("Insight already registered, skipping.")
                 return
@@ -148,12 +148,12 @@ def register_data(self, insight: Insight) -> None:
 
         np.save(filename, insight.dataset)
 
-        dataset_entry = RegisteredDataset(meta=insight.meta, path=filename)
-        self._registered_data.append(dataset_entry)
+        dataset_entry = RecordedDataset(meta=insight.meta, path=filename)
+        self._recorded_data.append(dataset_entry)
 
         total_bytes = sum(
             entry.path.stat().st_size
-            for entry in self._registered_data
+            for entry in self._recorded_data
             if entry.path.exists()
         )
 
@@ -183,13 +183,13 @@ def extract_datasets(
         self,
         output_dir: Path | str = Path("analysis_archive"),
     ) -> None:
-        """Exports all registered datasets into a ZIP archive.
+        """Exports all recorded datasets into a ZIP archive.
 
         Parameters:
             output_dir:
                 The directory where the ZIP archive will be saved.
         """
-        if self._registered_data == []:
+        if self._recorded_data == []:
             console.error("No datasets to extract.")
             return
         output_path = Path(output_dir)
@@ -199,7 +199,7 @@ def extract_datasets(
         saved_paths: list[Path] = []
         dataset_files = [
             entry.path
-            for entry in self._registered_data
+            for entry in self._recorded_data
             if entry.path.exists()
         ]
 
@@ -211,7 +211,7 @@ def extract_datasets(
             self.log(f"Output directory zipped to {zip_filename}.")
 
         self._cleanup_temp_dir()
-        self._registered_data = []
+        self._recorded_data = []
 
     def _create_zip_archive(
         self,
diff --git a/src/dynsight/_internal/trajectory/insight.py b/src/dynsight/_internal/trajectory/insight.py
index a3ee38ee..bcc793af 100644
--- a/src/dynsight/_internal/trajectory/insight.py
+++ b/src/dynsight/_internal/trajectory/insight.py
@@ -33,8 +33,8 @@ class Insight:
     meta: dict[str, Any] = field(default_factory=dict)
 
     def __post_init__(self) -> None:
-        if logger.auto_register:
-            logger.register_data(self)
+        if logger.auto_recording:
+            logger.record_data(self)
 
     def dump_to_json(self, file_path: Path) -> None:
         """Save the Insight to a JSON file and  .npy file."""

From ab4e5877f9c6d99c65105ec76ab3b10039d1bf62 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 10 Nov 2025 14:59:02 +0100
Subject: [PATCH 24/30] added test for auto_record toggle.

---
 docs/source/_static/info_plot.png | Bin 141627 -> 147707 bytes
 src/dynsight/_internal/logs.py    |   4 +---
 tests/logger/test_logger.py       |  24 ++++++++++++++++++++++++
 3 files changed, 25 insertions(+), 3 deletions(-)

diff --git a/docs/source/_static/info_plot.png b/docs/source/_static/info_plot.png
index 5a8c2a4c90b220dc2fab8431399ef67734facf4e..def462fd11c611923d5dd4e37d0ed070d274ad7e 100644
GIT binary patch
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diff --git a/src/dynsight/_internal/logs.py b/src/dynsight/_internal/logs.py
index a448f0f2..b568bddb 100644
--- a/src/dynsight/_internal/logs.py
+++ b/src/dynsight/_internal/logs.py
@@ -198,9 +198,7 @@ def extract_datasets(
 
         saved_paths: list[Path] = []
         dataset_files = [
-            entry.path
-            for entry in self._recorded_data
-            if entry.path.exists()
+            entry.path for entry in self._recorded_data if entry.path.exists()
         ]
 
         if dataset_files:
diff --git a/tests/logger/test_logger.py b/tests/logger/test_logger.py
index 27328385..6e96ac92 100644
--- a/tests/logger/test_logger.py
+++ b/tests/logger/test_logger.py
@@ -54,3 +54,27 @@ def test_zip_arch() -> None:
         if zip_path.exists():
             zip_path.unlink(missing_ok=True)
         logger.clear_history()
+
+
+def test_disabling_auto_record() -> None:
+    """Ensure no zip archive is created if auto_recording is disabled."""
+    logger.clear_history()
+    logger.configure(auto_recording=False)
+
+    original_dir = Path(__file__).absolute().parent
+    lens_trajectory_file = original_dir / "../systems/2_particles.xyz"
+    tsoap_topology_file = original_dir / "../systems/balls_7_nvt.gro"
+    tsoap_trajectory_file = original_dir / "../systems/balls_7_nvt.xtc"
+
+    lens_traj = Trj.init_from_xyz(lens_trajectory_file, dt=1)
+    tsoap_traj = Trj.init_from_xtc(tsoap_trajectory_file, tsoap_topology_file)
+
+    lens_traj.get_lens(r_cut=4)
+    tsoap_traj.get_timesoap(r_cut=4, n_max=4, l_max=4)
+
+    logger.extract_datasets(original_dir / "archive")
+
+    zip_files = list(original_dir.glob("*.zip"))
+    assert not zip_files, f"Unexpected zip archive(s) found: {zip_files}"
+
+    logger.clear_history()

From 8a526664f7a8cd5b8e941a6ba183f569dd634c2b Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Mon, 10 Nov 2025 15:52:47 +0100
Subject: [PATCH 25/30] updated README.

---
 README.rst | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/README.rst b/README.rst
index 17961984..87cd8759 100644
--- a/README.rst
+++ b/README.rst
@@ -77,16 +77,19 @@ There are examples throughout the documentation and available in
 the ``examples/`` directory of this repository.
 
 There are also examples available in the ``cpctools`` repository
-`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`
+`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
+
 
 How To Cite
 ===========
 
-If you use ``dynsight`` please cite
+If you use ``dynsight`` please cite:
 
-    https://github.com/GMPavanLab/dynsight
+S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan  
+*dynsight: an open Python platform for simulation and experimental trajectory data analysis*  
+arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
-    https://doi.org/10.48550/arXiv.2510.23493
+``dynsight`` uses many different open-source packages. Please cite them when appropriate:
 
 * Most modules also use MDAnalysis, https://www.mdanalysis.org/pages/citations/
 * If you use SOAP, please cite https://doi.org/10.1103/PhysRevB.87.184115 and DScribe https://singroup.github.io/dscribe/latest/citing.html
@@ -96,19 +99,16 @@ If you use ``dynsight`` please cite
 * If you use tICA, please cite ``deeptime`` https://deeptime-ml.github.io/latest/index.html
 * If you use ``dynsight.vision``, please cite Ultralytics YOLO https://docs.ultralytics.com/it/models/yolo11/#usage-examples
 * If you use ``dynsight.track``, please cite Trackpy https://soft-matter.github.io/trackpy/dev/introduction.html
-* Entropy calculations are based on ``infomeasure`` https://doi.org/10.1038/s41598-025-14053-5
 
 
 Acknowledgements
 ================
 
-We developed this code when working in the Pavan group,
-https://www.gmpavanlab.polito.it/, whose members often provide very valuable
-feedback, which we gratefully acknowledge.
-
-Much of the original code in ``cpctools`` was written by Daniele Rapetti (Iximiel).
-
-The work was funded by the European Union and ERC under projects DYNAPOL and the
-NextGenerationEU project, CAGEX.
+``dynsight`` is developed by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members have provided and continuously provide with their daily work useful feedbacks,
+which we gratefully acknowledge. 
+This work is made possible thanks to the funding received by the European Research Council
+under the European Union’s Horizon 2020 research and innovation program
+(Grant Agreement No. 818776 - DYNAPOL, to G.M.P.), which G.M.P. and the whole Pavan
+group thankfully acknowledge. 
 
-.. figure:: docs/source/_static/EU_image.png

From 7c2ee0b9ec315caa568562d7ca41b9656cd20b09 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 13 Nov 2025 12:19:41 +0100
Subject: [PATCH 26/30] Refined main page.

---
 README.rst            | 38 ++++++++++++-----------------
 docs/source/index.rst | 56 ++++++++++++++++++++-----------------------
 2 files changed, 41 insertions(+), 53 deletions(-)

diff --git a/README.rst b/README.rst
index 87cd8759..215fad0a 100644
--- a/README.rst
+++ b/README.rst
@@ -1,9 +1,3 @@
-:maintainers:
-    `andrewtarzia <https://github.com/andrewtarzia/>`_;
-    `matteobecchi <https://github.com/matteobecchi/>`_;
-    `simonemartino <https://github.com/SimoneMartino98/>`_
-:documentation: https://dynsight.readthedocs.io
-
 Overview
 ========
 
@@ -14,9 +8,14 @@ performing time-series clustering and conducting various auxiliary analyses.
 To achieve this, dynsight is organized into specialized modules, each
 addressing a specific aspect of this workflow.
 
-Previously in `cpctools`_.
+Complete documentation at `dynsight.readthedocs.io <https://dynsight.readthedocs.io>`_
 
-.. _`cpctools`: https://github.com/GMPavanLab/cpctools
+
+If you use ``dynsight`` please cite:
+
+S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan,  
+*dynsight: an open Python platform for simulation and experimental trajectory data analysis*,  
+arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
 Installation
 ============
@@ -80,14 +79,8 @@ There are also examples available in the ``cpctools`` repository
 `here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
 
 
-How To Cite
-===========
-
-If you use ``dynsight`` please cite:
-
-S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan  
-*dynsight: an open Python platform for simulation and experimental trajectory data analysis*  
-arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
+Related works and packages
+==========================
 
 ``dynsight`` uses many different open-source packages. Please cite them when appropriate:
 
@@ -104,11 +97,10 @@ arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.25
 Acknowledgements
 ================
 
-``dynsight`` is developed by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
-Many group members have provided and continuously provide with their daily work useful feedbacks,
-which we gratefully acknowledge. 
-This work is made possible thanks to the funding received by the European Research Council
-under the European Union’s Horizon 2020 research and innovation program
-(Grant Agreement No. 818776 - DYNAPOL, to G.M.P.), which G.M.P. and the whole Pavan
-group thankfully acknowledge. 
+``dynsight`` is developed and mantained by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members provide, with their daily work, useful feedback that we gratefully acknowledge.
+
 
+Previously in `cpctools`_.
+
+.. _`cpctools`: https://github.com/GMPavanLab/cpctools
diff --git a/docs/source/index.rst b/docs/source/index.rst
index cd1d02fe..188799c8 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -47,43 +47,48 @@
 Overview
 ========
 
-| GitHub: https://www.github.com/GMPavanLab/dynsight
-
-:mod:`.dynsight` is structured to support a wide range of tasks commonly
+``dynsight`` is structured to support a wide range of tasks commonly
 encountered in the analysis of many-body dynamical systems. These tasks
 include handling trajectory data, computing single-particle descriptors,
 performing time-series clustering and conducting various auxiliary analyses.
 To achieve this, dynsight is organized into specialized modules, each
 addressing a specific aspect of this workflow.
 
-Previously in `cpctools`_.
+The software is available at: `www.github.com/GMPavanLab/dynsight <https://www.github.com/GMPavanLab/dynsight>`_
 
-.. _`cpctools`: https://github.com/GMPavanLab/cpctools
 
+If you use ``dynsight`` please cite:
+
+S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan,  
+*dynsight: an open Python platform for simulation and experimental trajectory data analysis*,  
+arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
 Installation
 ============
 
-To get :mod:`.dynsight`, you can install it with pip::
-
-  $ pip install dynsight
+To get ``dynsight``, you can install it with pip::
 
+    $ pip install dynsight
 
 Optional Dependancies
 ---------------------
 
-Old versions :mod:`dynsight` used :mod:`cpctools` for SOAP calculations, if
-you are using Python 3.10 and below, you can use :mod:`cpctools` to access
-:mod:`SOAPify` and :mod:`hd5er` using ::
+Old versions ``dynsight`` used ``cpctools`` for SOAP calculations, if
+you are using Python 3.10 and below, you can use ``cpctools`` to access
+``SOAPify`` and ``hd5er`` using ::
 
   $ pip install cpctools
 
+If you want to use the ``dynsight.vision`` and ``dynsight.track`` modules
+you will need to install a series of packages. This can be done with with pip::
+
+  $ pip install ultralytics PyYAML
 
 How to get started
 ------------------
 
 We suggest you give a read to the ``dynsight.trajectory`` module documentation,
-which offers a compact and easy way of using most of the ``dynsight`` tools.
+which offers a compact and easy way of using most of the ``dynsight`` tools. 
 Also, the documentation offers some copiable Recipes and Examples for the most
 common analyses.
 
@@ -104,15 +109,12 @@ Developer Setup
 
     $ just dev
 
-
 #. Run code checks::
 
     $ just check
 
-
 .. _`just`: https://github.com/casey/just
 
-
 Examples
 ========
 
@@ -123,14 +125,8 @@ There are also examples available in the ``cpctools`` repository
 `here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
 
 
-How To Cite
-===========
-
-If you use ``dynsight`` please cite:
-
-S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan  
-*dynsight: an open Python platform for simulation and experimental trajectory data analysis*  
-arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
+Related works and packages
+==========================
 
 ``dynsight`` uses many different open-source packages. Please cite them when appropriate:
 
@@ -147,13 +143,13 @@ arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.25
 Acknowledgements
 ================
 
-``dynsight`` is developed by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
-Many group members have provided and continuously provide with their daily work useful feedbacks,
-which we gratefully acknowledge. 
-This work is made possible thanks to the funding received by the European Research Council
-under the European Union’s Horizon 2020 research and innovation program
-(Grant Agreement No. 818776 - DYNAPOL, to G.M.P.), which G.M.P. and the whole Pavan
-group thankfully acknowledge. 
+``dynsight`` is developed and mantained by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members provide, with their daily work, useful feedback that we gratefully acknowledge.
+
+
+Previously in `cpctools`_.
+
+.. _`cpctools`: https://github.com/GMPavanLab/cpctools
 
 Indices and tables
 ------------------

From 2b16d6899c8a18e09bfb1af584b5be3ca560b25a Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 13 Nov 2025 16:45:52 +0100
Subject: [PATCH 27/30] changed overview.

---
 README.rst            | 43 +++++++++++++++++--------------------------
 docs/source/index.rst | 40 ++++++++++++++++------------------------
 2 files changed, 33 insertions(+), 50 deletions(-)

diff --git a/README.rst b/README.rst
index 215fad0a..ba3c15fb 100644
--- a/README.rst
+++ b/README.rst
@@ -1,21 +1,21 @@
 Overview
 ========
 
-``dynsight`` is structured to support a wide range of tasks commonly
-encountered in the analysis of many-body dynamical systems. These tasks
-include handling trajectory data, computing single-particle descriptors,
-performing time-series clustering and conducting various auxiliary analyses.
-To achieve this, dynsight is organized into specialized modules, each
-addressing a specific aspect of this workflow.
-
-Complete documentation at `dynsight.readthedocs.io <https://dynsight.readthedocs.io>`_
-
-
-If you use ``dynsight`` please cite:
-
-S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan,  
-*dynsight: an open Python platform for simulation and experimental trajectory data analysis*,  
-arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
+``dynsight`` is an open Python platform built to support a wide range of tasks commonly encountered 
+in the analysis of complex dynamical systems. The software contains and combines modules that allows
+resolving and handling trajectory data, computing single-particle descriptors obtaining time-series
+data that are easier to analyze, performing time-series data clustering, and extracting relevant information out of them. 
+dynsight contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
+for resolving individual-object trajectories for many-body systems - e.g., experimental ones - for which these are 
+not readily available, denoising algorithms, and tools for assessing maximum information extraction from data. 
+ 
+The documentation is available at: `dynsight.readthedocs.io <https://dynsight.readthedocs.io>`_
+ 
+If you use ``dynsight``, please to cite the associated scientific paper:
+ 
+| S. Martino, M. Becchi, A. Tarzia, D. Rapetti & G. M. Pavan
+| "dynsight: an open Python platform for simulation and experimental trajectory data analysis"  
+| arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
 Installation
 ============
@@ -75,10 +75,6 @@ Examples
 There are examples throughout the documentation and available in
 the ``examples/`` directory of this repository.
 
-There are also examples available in the ``cpctools`` repository
-`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
-
-
 Related works and packages
 ==========================
 
@@ -97,10 +93,5 @@ Related works and packages
 Acknowledgements
 ================
 
-``dynsight`` is developed and mantained by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
-Many group members provide, with their daily work, useful feedback that we gratefully acknowledge.
-
-
-Previously in `cpctools`_.
-
-.. _`cpctools`: https://github.com/GMPavanLab/cpctools
+``dynsight`` is developed and mantained by the G. M. Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members continuously provide, with their daily work, useful feedback that we gratefully acknowledge.
diff --git a/docs/source/index.rst b/docs/source/index.rst
index 188799c8..d935b3b5 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -47,21 +47,21 @@
 Overview
 ========
 
-``dynsight`` is structured to support a wide range of tasks commonly
-encountered in the analysis of many-body dynamical systems. These tasks
-include handling trajectory data, computing single-particle descriptors,
-performing time-series clustering and conducting various auxiliary analyses.
-To achieve this, dynsight is organized into specialized modules, each
-addressing a specific aspect of this workflow.
-
+``dynsight`` is an open Python platform built to support a wide range of tasks commonly encountered 
+in the analysis of complex dynamical systems. The software contains and combines modules that allows
+resolving and handling trajectory data, computing single-particle descriptors obtaining time-series
+data that are easier to analyze, performing time-series data clustering, and extracting relevant information out of them. 
+dynsight contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
+for resolving individual-object trajectories for many-body systems - e.g., experimental ones - for which these are 
+not readily available, denoising algorithms, and tools for assessing maximum information extraction from data. 
+ 
 The software is available at: `www.github.com/GMPavanLab/dynsight <https://www.github.com/GMPavanLab/dynsight>`_
-
-
-If you use ``dynsight`` please cite:
-
-S. Martino, M. Becchi, A. Tarzia, D. Rapetti, G. M. Pavan,  
-*dynsight: an open Python platform for simulation and experimental trajectory data analysis*,  
-arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
+ 
+If you use ``dynsight``, please to cite the associated scientific paper:
+ 
+| S. Martino, M. Becchi, A. Tarzia, D. Rapetti & G. M. Pavan
+| "dynsight: an open Python platform for simulation and experimental trajectory data analysis"  
+| arXiv (2025), DOI: `10.48550/arXiv.2510.23493 <https://doi.org/10.48550/arXiv.2510.23493>`_
 
 Installation
 ============
@@ -121,10 +121,6 @@ Examples
 There are examples throughout the documentation and available in
 the ``examples/`` directory of this repository.
 
-There are also examples available in the ``cpctools`` repository
-`here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>`_
-
-
 Related works and packages
 ==========================
 
@@ -143,13 +139,9 @@ Related works and packages
 Acknowledgements
 ================
 
-``dynsight`` is developed and mantained by the Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
-Many group members provide, with their daily work, useful feedback that we gratefully acknowledge.
-
-
-Previously in `cpctools`_.
+``dynsight`` is developed and mantained by the G. M. Pavan group at Politecnico di Torino, https://www.gmpavanlab.polito.it/.
+Many group members continuously provide, with their daily work, useful feedback that we gratefully acknowledge.
 
-.. _`cpctools`: https://github.com/GMPavanLab/cpctools
 
 Indices and tables
 ------------------

From 9450e041e626481b1b265e39ec3747f2b5306571 Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 13 Nov 2025 16:58:21 +0100
Subject: [PATCH 28/30] Minor fix.

---
 README.rst            | 2 +-
 docs/source/index.rst | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/README.rst b/README.rst
index ba3c15fb..2e14b473 100644
--- a/README.rst
+++ b/README.rst
@@ -5,7 +5,7 @@ Overview
 in the analysis of complex dynamical systems. The software contains and combines modules that allows
 resolving and handling trajectory data, computing single-particle descriptors obtaining time-series
 data that are easier to analyze, performing time-series data clustering, and extracting relevant information out of them. 
-dynsight contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
+``dynsight`` contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
 for resolving individual-object trajectories for many-body systems - e.g., experimental ones - for which these are 
 not readily available, denoising algorithms, and tools for assessing maximum information extraction from data. 
  
diff --git a/docs/source/index.rst b/docs/source/index.rst
index d935b3b5..2687cc1e 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -51,7 +51,7 @@ Overview
 in the analysis of complex dynamical systems. The software contains and combines modules that allows
 resolving and handling trajectory data, computing single-particle descriptors obtaining time-series
 data that are easier to analyze, performing time-series data clustering, and extracting relevant information out of them. 
-dynsight contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
+``dynsight`` contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
 for resolving individual-object trajectories for many-body systems - e.g., experimental ones - for which these are 
 not readily available, denoising algorithms, and tools for assessing maximum information extraction from data. 
  

From 5fdd3468b6b23a0f5dce9935147d244da2deba3d Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 13 Nov 2025 17:22:50 +0100
Subject: [PATCH 29/30] Fixing infomeasure doc conflict.

---
 README.rst            | 2 +-
 docs/source/index.rst | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/README.rst b/README.rst
index 2e14b473..358107a3 100644
--- a/README.rst
+++ b/README.rst
@@ -88,7 +88,7 @@ Related works and packages
 * If you use tICA, please cite ``deeptime`` https://deeptime-ml.github.io/latest/index.html
 * If you use ``dynsight.vision``, please cite Ultralytics YOLO https://docs.ultralytics.com/it/models/yolo11/#usage-examples
 * If you use ``dynsight.track``, please cite Trackpy https://soft-matter.github.io/trackpy/dev/introduction.html
-
+* Entropy calculations are based on ``infomeasure`` https://doi.org/10.1038/s41598-025-14053-5
 
 Acknowledgements
 ================
diff --git a/docs/source/index.rst b/docs/source/index.rst
index 2687cc1e..a96c2d9f 100644
--- a/docs/source/index.rst
+++ b/docs/source/index.rst
@@ -134,6 +134,7 @@ Related works and packages
 * If you use tICA, please cite ``deeptime`` https://deeptime-ml.github.io/latest/index.html
 * If you use ``dynsight.vision``, please cite Ultralytics YOLO https://docs.ultralytics.com/it/models/yolo11/#usage-examples
 * If you use ``dynsight.track``, please cite Trackpy https://soft-matter.github.io/trackpy/dev/introduction.html
+* Entropy calculations are based on ``infomeasure`` https://doi.org/10.1038/s41598-025-14053-5
 
 
 Acknowledgements

From e552ccff845532c16919569d24e285a215a163ad Mon Sep 17 00:00:00 2001
From: SimoneMartino98 <s.martino0898@gmail.com>
Date: Thu, 13 Nov 2025 17:29:30 +0100
Subject: [PATCH 30/30] fixed readme links.

---
 README.rst | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/README.rst b/README.rst
index 358107a3..7fde8945 100644
--- a/README.rst
+++ b/README.rst
@@ -5,7 +5,8 @@ Overview
 in the analysis of complex dynamical systems. The software contains and combines modules that allows
 resolving and handling trajectory data, computing single-particle descriptors obtaining time-series
 data that are easier to analyze, performing time-series data clustering, and extracting relevant information out of them. 
-``dynsight`` contains also various auxiliary tools useful to data analysis, including, e.g., modules (:doc:`vision <vision>` and :doc:`track <track>`)  
+``dynsight`` contains also various auxiliary tools useful to data analysis, including, e.g., modules 
+(`vision <https://dynsight.readthedocs.io/en/latest/vision.html>`_ and `track <https://dynsight.readthedocs.io/en/latest/track.html>`_)  
 for resolving individual-object trajectories for many-body systems - e.g., experimental ones - for which these are 
 not readily available, denoising algorithms, and tools for assessing maximum information extraction from data.