From f822a84c61999155d086939d91910f3f4899661a Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Mon, 1 Jun 2026 13:11:05 -0700 Subject: [PATCH 1/3] Changes to pixi files to facilitate development on Mac OSX # Conflicts: # pixi.lock --- pyproject.toml | 26 ++++++++++++++++++++------ 1 file changed, 20 insertions(+), 6 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index f6b0d626..ccbcee58 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,9 +16,20 @@ analysis = [ "scikit-learn", "seaborn" ] -boltz = ["boltz", "cuequivariance-torch", "cuequivariance-ops-torch-cu12", "rdkit>=2025.3.6"] dev = ["pytest", "pytest-cov", "mypy", "prek", "ty", "ruff", "pytest-loguru", "python-semantic-release"] -protenix = ["protenix>=0.6.3", "einx", "triton"] + +[tool.pixi.feature.boltz] +pypi-dependencies = {"boltz" = "*", "cuequivariance-torch" = "*", "cuequivariance-ops-torch-cu12" = "*", "rdkit" = ">=2025.3.6"} +platforms = ["linux-64"] + +[tool.pixi.feature.boltz-osx] +pypi-dependencies = {"boltz" = "*", "cuequivariance-torch" = "*", "rdkit" = ">=2025.3.6"} +platforms = ["osx-arm64"] + + +[tool.pixi.feature.protenix] +pypi-dependencies = {"protenix" = "*", "einx" = "*", "triton" = "*"} +platforms = ["linux-64"] [project] authors = [{email = "karson.chrispens@ucsf.edu", name = "Karson Chrispens"}] @@ -61,19 +72,22 @@ CUDA_HOME = "$CONDA_PREFIX" PYTHONNOUSERSITE = "1" [tool.pixi.dependencies] -cuda-toolkit = ">=12,<13" -gcc_linux-64 = ">=9,<13" -gxx_linux-64 = ">=9,<13" ninja = "*" numpy = "<2.0" pyarrow = "==17.0.0" +[tool.pixi.target.linux-64.dependencies] +cuda-toolkit = ">=12,<13" +gcc_linux-64 = ">=9,<13" +gxx_linux-64 = ">=9,<13" + [tool.pixi.environments] analysis = {features = ["analysis"]} analysis-dev = {features = ["analysis", "dev"]} boltz = {features = ["boltz"]} boltz-analysis = {features = ["boltz", "analysis"]} boltz-dev = {features = ["boltz", "dev"]} +boltz-osx = {features = ["boltz-osx", "dev", "analysis"]} protenix = {features = ["protenix"]} protenix-dev = {features = ["protenix", "dev"]} rf3 = {features = ["rf3"]} @@ -125,7 +139,7 @@ cmd = "pytest -m 'not slow' {{ flags }}" [tool.pixi.workspace] channels = ["conda-forge"] -platforms = ["linux-64"] +platforms = ["linux-64", "osx-arm64"] [tool.pytest.ini_options] addopts = "-v --strict-markers" From 1c00e22c22a08ba9a678550f91a59c432d81ff25 Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Mon, 1 Jun 2026 13:11:05 -0700 Subject: [PATCH 2/3] Fixes Issue #231 so that we don't accidentally delete original input structure files. --- .../utils/guidance_script_utils.py | 4 +- tests/utils/test_guidance_script_utils.py | 57 ++++++++++++++++++- 2 files changed, 59 insertions(+), 2 deletions(-) diff --git a/src/sampleworks/utils/guidance_script_utils.py b/src/sampleworks/utils/guidance_script_utils.py index 45476f16..0b4d60bc 100644 --- a/src/sampleworks/utils/guidance_script_utils.py +++ b/src/sampleworks/utils/guidance_script_utils.py @@ -240,7 +240,9 @@ def get_reward_function_and_structure( ccd_mirror_path=None, ) - if safe_structure_path != structure_path: + # make sure to cast paths to strings, since Path(x) != str(x) we don't want to + # accidentally delete the originals. + if str(safe_structure_path) != str(structure_path): safe_structure_path.unlink() # delete the temporary file if it was created logger.debug(f"Loading density map from {density}") diff --git a/tests/utils/test_guidance_script_utils.py b/tests/utils/test_guidance_script_utils.py index a9e459e5..2b1829fa 100644 --- a/tests/utils/test_guidance_script_utils.py +++ b/tests/utils/test_guidance_script_utils.py @@ -2,11 +2,16 @@ import json from pathlib import Path +from unittest.mock import MagicMock import pytest import torch from sampleworks.utils.guidance_script_arguments import GuidanceConfig, JobResult -from sampleworks.utils.guidance_script_utils import _write_job_metadata, save_everything +from sampleworks.utils.guidance_script_utils import ( + _write_job_metadata, + get_reward_function_and_structure, + save_everything, +) from tests.utils.atom_array_builders import build_test_atom_array @@ -42,6 +47,56 @@ def test_save_everything_uses_model_atom_array_for_mismatch(tmp_path: Path): assert (tmp_path / "refined.cif").exists() +def test_get_reward_function_keeps_original_structure_file( + tmp_path: Path, monkeypatch: pytest.MonkeyPatch +): + """The input structure file must survive when altloc resolution leaves it unchanged. + + ``resolve_mixed_hetatm_atom_altlocs`` returns a ``Path`` even when it makes no + copy, so the original path may compare unequal to the returned one (``Path(x) + != str(x)``). The unlink branch must compare by string value, otherwise the + caller's real input file is deleted. + """ + structure_file = tmp_path / "input.cif" + structure_file.write_text("dummy structure") + + # Altloc resolution makes no copy: it returns the same path (as a Path object). + monkeypatch.setattr( + "sampleworks.utils.guidance_script_utils.resolve_mixed_hetatm_atom_altlocs", + lambda path: Path(path), + ) + monkeypatch.setattr( + "sampleworks.utils.guidance_script_utils.parse", + lambda *args, **kwargs: { + "asym_unit": build_test_atom_array(n_atoms=3, with_occupancy=True) + }, + ) + monkeypatch.setattr( + "sampleworks.utils.guidance_script_utils.XMap", + MagicMock(fromfile=MagicMock(return_value=MagicMock())), + ) + monkeypatch.setattr( + "sampleworks.utils.guidance_script_utils.setup_scattering_params", + MagicMock(return_value=MagicMock()), + ) + monkeypatch.setattr( + "sampleworks.utils.guidance_script_utils.RealSpaceRewardFunction", + MagicMock(return_value=MagicMock()), + ) + + # Pass the path as a string to exercise the str-vs-Path comparison. + get_reward_function_and_structure( + density="dummy_density.mrc", + device=torch.device("cpu"), + em=False, + loss_order=2, + resolution=2.0, + structure_path=str(structure_file), + ) + + assert structure_file.exists(), "original structure file must not be deleted" + + def test_write_job_metadata_with_job_result_appends_timing_and_status( tmp_path: Path, guidance_job_result: JobResult ): From edc5ee9c11b3ebbf1f31c3e56b941c130270a6df Mon Sep 17 00:00:00 2001 From: "Marcus D. Collins" Date: Fri, 12 Jun 2026 17:59:54 -0700 Subject: [PATCH 3/3] update pixi.lock --- pixi.lock | 4182 +++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 4068 insertions(+), 114 deletions(-) diff --git a/pixi.lock b/pixi.lock index 39b001a8..b9d28b89 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,7 @@ version: 7 platforms: - name: linux-64 +- name: osx-arm64 environments: analysis: channels: @@ -369,6 +370,199 @@ environments: - pypi: https://files.pythonhosted.org/packages/f1/7b/ce1eafaf1a76852e2ec9b22edecf1daa58175c090266e9f6c64afcd81d91/stack_data-0.6.3-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f8/9b/c108cdb55560eaf253f0cbdb61b29971e9fb34d9c3499b0e96e4e60ed8a5/pyzmq-27.1.0-cp312-abi3-manylinux_2_26_x86_64.manylinux_2_28_x86_64.whl - pypi: https://files.pythonhosted.org/packages/fb/12/5911ae3eeec47800503a238d971e51722ccea5feb8569b735184d5fcdbc0/toolz-1.1.0-py3-none-any.whl + osx-arm64: + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.5.20-hbd8a1cb_0.conda + - 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