From 4806578f50bb470c50319e02b7302264004df7fd Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 10:25:35 +0100
Subject: [PATCH 01/12] Update unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index ecd5fa6..638e864 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -1,10 +1,8 @@
 UnicoreApiUrl: https://zam2125.zam.kfa-juelich.de:9112/JUWELS/rest/core
 Environment:
-  PreRunCommand:
-    Command: >
+  PreRunCommandOnComputeNode: >
       module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;
       source /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
-    ExecuteOnLoginNode: False
   Variables:
     GIT_PYTHON_REFRESH: quiet
 Resources:

From c1f2f761a36312dd33192af97c1096f9c7bf8cd7 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 10:28:15 +0100
Subject: [PATCH 02/12] Update unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 638e864..4d7e117 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -1,8 +1,12 @@
 UnicoreApiUrl: https://zam2125.zam.kfa-juelich.de:9112/JUWELS/rest/core
+Modules:
+ - Stages/2022 
+ - GCCcore/.11.2.0 
+ - NCCL/2.11.4-CUDA-11.5 
+ - Python/3.9.6;
 Environment:
-  PreRunCommandOnComputeNode: >
-      module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;
-      source /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
+  Python:
+      Path: source /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
   Variables:
     GIT_PYTHON_REFRESH: quiet
 Resources:

From 3d174a53e2b1f6900d77e1d5c44e7bd4592b6e3e Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 10:33:40 +0100
Subject: [PATCH 03/12] Update path to venv in unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 4d7e117..4692496 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -6,7 +6,7 @@ Modules:
  - Python/3.9.6;
 Environment:
   Python:
-      Path: source /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
+      Path: /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
   Variables:
     GIT_PYTHON_REFRESH: quiet
 Resources:

From 5a13935da7c104e3b66456a9cd3a6a49a0e0b861 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 10:46:34 +0100
Subject: [PATCH 04/12] Update path to venv in unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 4692496..41ff66d 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -6,7 +6,7 @@ Modules:
  - Python/3.9.6;
 Environment:
   Python:
-      Path: /p/project/deepacf/maelstrom/grau1/ap1/bin/activate;
+      Path: /p/project/deepacf/maelstrom/grau1/ap1
   Variables:
     GIT_PYTHON_REFRESH: quiet
 Resources:

From 59bbb8c504bb53b58e8377b13ef5e445c8490b6e Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 10:54:06 +0100
Subject: [PATCH 05/12] Modules as part of environment in
 unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 41ff66d..0dc51e3 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -1,12 +1,12 @@
 UnicoreApiUrl: https://zam2125.zam.kfa-juelich.de:9112/JUWELS/rest/core
-Modules:
- - Stages/2022 
- - GCCcore/.11.2.0 
- - NCCL/2.11.4-CUDA-11.5 
- - Python/3.9.6;
 Environment:
   Python:
       Path: /p/project/deepacf/maelstrom/grau1/ap1
+  Modules:
+    - Stages/2022 
+    - GCCcore/.11.2.0 
+    - NCCL/2.11.4-CUDA-11.5 
+    - Python/3.9.6
   Variables:
     GIT_PYTHON_REFRESH: quiet
 Resources:

From 304a03814d26598012976ce346f3f34b6ae974f3 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 14:54:46 +0100
Subject: [PATCH 06/12] Update MLproject

---
 mlproject/MLproject | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/mlproject/MLproject b/mlproject/MLproject
index 2164c9c..cf0d94e 100644
--- a/mlproject/MLproject
+++ b/mlproject/MLproject
@@ -3,12 +3,9 @@ name: ap1
 entry_points:
   main:
     parameters:
-      datadir:
+      datadirpattern:
         type: string
-        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature
-      datasize:
-        type: string
-        default: 5GB
+        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature/5TB/20200301T*.nc 
       mode:
         type: string
         default: train
@@ -26,7 +23,7 @@ entry_points:
         default: 3
     command: >
       python3 -u benchmark.py 
-        {datadir}/{datasize}/202???01T*.nc 
+        {datadirpattern}
         -m {mode} 
         -b {batch_size} 
         -p {patch_size} 

From 7de7b317d9b6c3bce40d64537d74dd3b1e1a0d6b Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 15:03:15 +0100
Subject: [PATCH 07/12] Update MLproject

---
 mlproject/MLproject | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/mlproject/MLproject b/mlproject/MLproject
index cf0d94e..3bb5556 100644
--- a/mlproject/MLproject
+++ b/mlproject/MLproject
@@ -3,9 +3,9 @@ name: ap1
 entry_points:
   main:
     parameters:
-      datadirpattern:
+      datadirsize:
         type: string
-        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature/5TB/20200301T*.nc 
+        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature/5TB
       mode:
         type: string
         default: train
@@ -23,11 +23,11 @@ entry_points:
         default: 3
     command: >
       python3 -u benchmark.py 
-        {datadirpattern}
+        {datadirsize}/20200301T*.nc 
         -m {mode} 
         -b {batch_size} 
         -p {patch_size} 
         -j {num_parallel_calls} 
         -e {nepochs} 
-        -val {datadir}/{datasize}/20200615T*.nc 
+        -val {datadirsize}/20200615T*.nc 
         --norm {datadir}/normalization.yml

From 3c8f9325959fa1ede8b42392fdaa8ccec6ea1a06 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Mon, 4 Mar 2024 15:04:53 +0100
Subject: [PATCH 08/12] Update MLproject

---
 mlproject/MLproject | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/mlproject/MLproject b/mlproject/MLproject
index 3bb5556..8e1545c 100644
--- a/mlproject/MLproject
+++ b/mlproject/MLproject
@@ -3,9 +3,12 @@ name: ap1
 entry_points:
   main:
     parameters:
-      datadirsize:
+      datadir:
         type: string
-        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature/5TB
+        default: /p/scratch/deepacf/maelstrom/maelstrom_data/ap1/air_temperature
+      datasize:
+        type: string
+        default: 5TB
       mode:
         type: string
         default: train
@@ -23,11 +26,11 @@ entry_points:
         default: 3
     command: >
       python3 -u benchmark.py 
-        {datadirsize}/20200301T*.nc 
+        {datadir}/{datasize}/20200301T*.nc 
         -m {mode} 
         -b {batch_size} 
         -p {patch_size} 
         -j {num_parallel_calls} 
         -e {nepochs} 
-        -val {datadirsize}/20200615T*.nc 
+        -val {datadir}/{datasize}/20200615T*.nc 
         --norm {datadir}/normalization.yml

From 3fc30d0b98018550ad5b2f02280049bbe5f9a051 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Wed, 6 Mar 2024 10:15:22 +0100
Subject: [PATCH 09/12] Update PreRunCommandOnComputeNode README.md

---
 mlproject/README.md | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/mlproject/README.md b/mlproject/README.md
index 59ac80c..bfcb766 100644
--- a/mlproject/README.md
+++ b/mlproject/README.md
@@ -27,8 +27,7 @@ pip install -r maelstrom-train/benchmark/requirements_wo_modules.txt
 
 6. Update the `unicore-config-venv.yaml` file by specifying the `PreRunCommand` with the path to your virtual environment.
 
-<pre><code> PreRunCommand:
-    Command: >
+<pre><code> PreRunCommandOnComputeNode: >
       module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;
       source <b>/path/to/&lt;venv-name&gt;</b>/bin/activate;
 </code></pre>

From 73e89cd8f9da74a0a06c5dc7bab46387b85f4823 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Wed, 6 Mar 2024 10:16:09 +0100
Subject: [PATCH 10/12] Update README.md

---
 mlproject/README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mlproject/README.md b/mlproject/README.md
index bfcb766..4e475e9 100644
--- a/mlproject/README.md
+++ b/mlproject/README.md
@@ -25,7 +25,7 @@ pip install -r maelstrom-train/benchmark/requirements_wo_modules.txt
 
 5. The results will be logged to an Experiment on the MLflow tracking server on Mantik. Set up a project in Mantik and create a new Experiment. Note its experiment Id, which will be needed in the submission command. For a step-by-step guide, refer to the Quickstart tutorial available [here](https://mantik-ai.gitlab.io/mantik/ui/quickstart.html).
 
-6. Update the `unicore-config-venv.yaml` file by specifying the `PreRunCommand` with the path to your virtual environment.
+6. Update the `unicore-config-venv.yaml` file by specifying the `PreRunCommandOnComputeNode` with the path to your virtual environment.
 
 <pre><code> PreRunCommandOnComputeNode: >
       module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;

From 4974d6ed5eb047e9c318918e3d7e3e62bd2925ac Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Fri, 8 Mar 2024 15:07:05 +0100
Subject: [PATCH 11/12] Update unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 27 +++++++++++----------------
 1 file changed, 11 insertions(+), 16 deletions(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 0dc51e3..5227d53 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -1,20 +1,15 @@
 UnicoreApiUrl: https://zam2125.zam.kfa-juelich.de:9112/JUWELS/rest/core
+Exclude:
+  - '*.sif'
+  - figures
+  - saved_model
+  - README.md
+Resources:
+  Nodes: 1
+  Queue: develbooster
 Environment:
-  Python:
-      Path: /p/project/deepacf/maelstrom/grau1/ap1
-  Modules:
-    - Stages/2022 
-    - GCCcore/.11.2.0 
-    - NCCL/2.11.4-CUDA-11.5 
-    - Python/3.9.6
   Variables:
     GIT_PYTHON_REFRESH: quiet
-Resources:
-  Queue: devel
-  Nodes: 1
-Exclude:
-  - "*.sif"
-  - "figures"
-  - "saved_model"
-  - README.md
-
+  PreRunCommandOnComputeNode: >
+    module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;
+    source /p/project/deepacf/maelstrom/grau1/ap1_env/bin/activate

From 7067b787208aaf5bd8b774a0ff8c93556bfe18a4 Mon Sep 17 00:00:00 2001
From: saragrau4 <138492377+saragrau4@users.noreply.github.com>
Date: Fri, 22 Mar 2024 11:20:08 +0100
Subject: [PATCH 12/12] Update unicore-config-venv.yaml

---
 mlproject/unicore-config-venv.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mlproject/unicore-config-venv.yaml b/mlproject/unicore-config-venv.yaml
index 5227d53..ea7f638 100644
--- a/mlproject/unicore-config-venv.yaml
+++ b/mlproject/unicore-config-venv.yaml
@@ -12,4 +12,4 @@ Environment:
     GIT_PYTHON_REFRESH: quiet
   PreRunCommandOnComputeNode: >
     module load Stages/2022 GCCcore/.11.2.0 NCCL/2.11.4-CUDA-11.5 Python/3.9.6;
-    source /p/project/deepacf/maelstrom/grau1/ap1_env/bin/activate
+    source /p/scratch/deepacf/maelstrom/grau1/ap1_env/bin/activate