From 1e1731fa789ba285a0a4f01cc1f033aca53c88dd Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Thu, 17 Oct 2024 16:44:35 -0400 Subject: [PATCH 01/11] ignore __pycache__ --- .gitignore | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 6bb3799..cba2d50 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,2 @@ -oe_license.txt \ No newline at end of file +oe_license.txt +/__pycache__/ From cb98ddb72fbc2423a2bbd9fd4d25bd87d85bca94 Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Thu, 17 Oct 2024 18:34:16 -0400 Subject: [PATCH 02/11] filter out unassigned torsion errors for a test run --- datasets/cache/filter-unassigned.py | 32 +++++++++++++++++++++++++++ datasets/cache/filtered-industry.json | 4 ++-- 2 files changed, 34 insertions(+), 2 deletions(-) create mode 100644 datasets/cache/filter-unassigned.py diff --git a/datasets/cache/filter-unassigned.py b/datasets/cache/filter-unassigned.py new file mode 100644 index 0000000..4be7278 --- /dev/null +++ b/datasets/cache/filter-unassigned.py @@ -0,0 +1,32 @@ +from functools import cache + +import qcportal # noqa +from openff.interchange.exceptions import UnassignedValenceError +from openff.toolkit import ForceField, Molecule +from tqdm import tqdm +from yammbs.cached_result import CachedResultCollection + +FF = ForceField("openff-2.1.0.offxml") + + +@cache +def all_assigned(smiles): + mol = Molecule.from_mapped_smiles(smiles, allow_undefined_stereo=True) + mol.assign_partial_charges("gasteiger") + try: + FF.create_interchange(mol.to_topology(), charge_from_molecules=[mol]) + except UnassignedValenceError: + return False + + return True + + +crc = CachedResultCollection.from_json("filtered-industry.json") +print("init: ", len(crc.inner)) + +crc.inner = [res for res in tqdm(crc.inner) if all_assigned(res.mapped_smiles)] + +print("final: ", len(crc.inner)) + +with open("filtered-industry.json", "w") as out: + out.write(crc.to_json(indent=2)) diff --git a/datasets/cache/filtered-industry.json b/datasets/cache/filtered-industry.json index c95e112..2a8d4f3 100644 --- a/datasets/cache/filtered-industry.json +++ b/datasets/cache/filtered-industry.json @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:30b190027318116151ecf2b52adb5f3b8b3f12ba50f64f050b4fecf92b987b26 -size 393049931 +oid sha256:a9493555aedfa9f19bfcfaf86535b2588a4638d71b4138ce418a1cce2ee0aeb4 +size 392963379 From c2aaca93ad5b6dd468a71e7392cef2a58bc83169 Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Thu, 17 Oct 2024 18:35:49 -0400 Subject: [PATCH 03/11] add test.yaml again pointed at new cached industry.json --- _tests/test.yaml | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 _tests/test.yaml diff --git a/_tests/test.yaml b/_tests/test.yaml new file mode 100644 index 0000000..fb50115 --- /dev/null +++ b/_tests/test.yaml @@ -0,0 +1,3 @@ +forcefield: openff-2.1.0.offxml +datasets: + - datasets/cache/filtered-industry.json From 3c3317836b26f0ef090366a79a62780e891afb8e Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 12:05:13 -0400 Subject: [PATCH 04/11] use 0.1.0 beta tag --- devtools/env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/env.yaml b/devtools/env.yaml index bba68d2..5341ca8 100644 --- a/devtools/env.yaml +++ b/devtools/env.yaml @@ -18,4 +18,4 @@ dependencies: - tqdm - pip: - - git+https://github.com/openforcefield/yammbs.git@allow-unassigned-torsions + - git+https://github.com/openforcefield/yammbs.git@0.1.0beta From 79dee31b5fda807d66b70ba4a159ca0d53c5781f Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 12:25:06 -0400 Subject: [PATCH 05/11] update caching to yammbs 0.1.0 --- datasets/cache_dataset.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/datasets/cache_dataset.py b/datasets/cache_dataset.py index 7d8bfb1..1996189 100644 --- a/datasets/cache_dataset.py +++ b/datasets/cache_dataset.py @@ -2,7 +2,7 @@ import click from openff.qcsubmit.results import OptimizationResultCollection -from yammbs.cached_result import CachedResultCollection +from yammbs.inputs import QCArchiveDataset logging.getLogger("openff").setLevel(logging.ERROR) @@ -12,9 +12,9 @@ @click.option("--output-file", "-o") def main(input_file, output_file): opt = OptimizationResultCollection.parse_file(input_file) - crc = CachedResultCollection.from_qcsubmit_collection(opt) + crc = QCArchiveDataset.from_qcsubmit_collection(opt) with open(output_file, "w") as out: - out.write(crc.to_json(indent=2)) + out.write(crc.model_dump_json()) if __name__ == "__main__": From 5f490ee636d4b7319c44b858446daabf544e9797 Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 12:58:54 -0400 Subject: [PATCH 06/11] update cache as QCArchiveDataset --- datasets/cache/filtered-industry.json | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/datasets/cache/filtered-industry.json b/datasets/cache/filtered-industry.json index 2a8d4f3..8411e64 100644 --- a/datasets/cache/filtered-industry.json +++ b/datasets/cache/filtered-industry.json @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:a9493555aedfa9f19bfcfaf86535b2588a4638d71b4138ce418a1cce2ee0aeb4 -size 392963379 +oid sha256:67b9d9e5457011774d170e4d4a34f60fdde369b9dd12c91c3d07a26bc1b39997 +size 229719440 From 830a9ebb8efc2a6f5bdecefad1279c3097cd804b Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 13:37:36 -0400 Subject: [PATCH 07/11] refilter new cache for unassigned torsions this isn't strictly necessary since 0.1.0 handles these automatically but for strict comparison between this and 0.0.8 I refiltered again --- datasets/cache/filter-unassigned.py | 20 ++++++++++++++------ datasets/cache/filtered-industry.json | 4 ++-- 2 files changed, 16 insertions(+), 8 deletions(-) diff --git a/datasets/cache/filter-unassigned.py b/datasets/cache/filter-unassigned.py index 4be7278..0c9dc0e 100644 --- a/datasets/cache/filter-unassigned.py +++ b/datasets/cache/filter-unassigned.py @@ -4,7 +4,7 @@ from openff.interchange.exceptions import UnassignedValenceError from openff.toolkit import ForceField, Molecule from tqdm import tqdm -from yammbs.cached_result import CachedResultCollection +from yammbs.inputs import QCArchiveDataset FF = ForceField("openff-2.1.0.offxml") @@ -21,12 +21,20 @@ def all_assigned(smiles): return True -crc = CachedResultCollection.from_json("filtered-industry.json") -print("init: ", len(crc.inner)) +with open("filtered-industry.json") as inp: + crc = QCArchiveDataset.model_validate_json(inp.read()) -crc.inner = [res for res in tqdm(crc.inner) if all_assigned(res.mapped_smiles)] +print("init: ", len(crc.qm_molecules)) -print("final: ", len(crc.inner)) +crc = QCArchiveDataset( + qm_molecules=[ + res + for res in tqdm(crc.qm_molecules) + if all_assigned(res.mapped_smiles) + ] +) + +print("final: ", len(crc.qm_molecules)) with open("filtered-industry.json", "w") as out: - out.write(crc.to_json(indent=2)) + out.write(crc.model_dump_json()) diff --git a/datasets/cache/filtered-industry.json b/datasets/cache/filtered-industry.json index 8411e64..27fe875 100644 --- a/datasets/cache/filtered-industry.json +++ b/datasets/cache/filtered-industry.json @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:67b9d9e5457011774d170e4d4a34f60fdde369b9dd12c91c3d07a26bc1b39997 -size 229719440 +oid sha256:bcf9211ffa0f73161b321ec42f218bdd09ca9795e93dbeafdf855fffe03ef4da +size 229668696 From 47b6c68a57a04b39038ac943419747532a51e4b3 Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 13:42:43 -0400 Subject: [PATCH 08/11] update driver to use QCArchiveDataset --- main.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/main.py b/main.py index cd0242c..a1a6b7e 100644 --- a/main.py +++ b/main.py @@ -11,7 +11,7 @@ from openff.toolkit.utils import OpenEyeToolkitWrapper from yammbs import MoleculeStore -from yammbs.cached_result import CachedResultCollection +from yammbs.inputs import QCArchiveDataset from config import Config @@ -39,8 +39,9 @@ def _main(forcefield, dataset, sqlite_file, out_dir, procs, invalidate_cache): store = MoleculeStore(sqlite_file) else: print(f"loading cached dataset from {dataset}", flush=True) - crc = CachedResultCollection.from_json(dataset) - store = MoleculeStore.from_cached_result_collection(crc, sqlite_file) + with open(dataset) as inp: + crc = QCArchiveDataset.model_validate_json(inp.read()) + store = MoleculeStore.from_qcarchive_dataset(crc, sqlite_file) print("started optimizing store", flush=True) start = time.time() From 481d34bce51403bf6c835529de3d7e7c33c26064 Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 13:58:56 -0400 Subject: [PATCH 09/11] the tag is 0.1.0beta0 --- devtools/env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/env.yaml b/devtools/env.yaml index 5341ca8..3890e30 100644 --- a/devtools/env.yaml +++ b/devtools/env.yaml @@ -18,4 +18,4 @@ dependencies: - tqdm - pip: - - git+https://github.com/openforcefield/yammbs.git@0.1.0beta + - git+https://github.com/openforcefield/yammbs.git@0.1.0beta0 From 75770ca2d5403dc7086264847e886efa3e475d9e Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Fri, 18 Oct 2024 16:09:34 -0400 Subject: [PATCH 10/11] use beta1 to fix undefined stereo crash --- devtools/env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/env.yaml b/devtools/env.yaml index 3890e30..551f9e0 100644 --- a/devtools/env.yaml +++ b/devtools/env.yaml @@ -18,4 +18,4 @@ dependencies: - tqdm - pip: - - git+https://github.com/openforcefield/yammbs.git@0.1.0beta0 + - git+https://github.com/openforcefield/yammbs.git@0.1.0beta1 From 8577ff1ffdc39acbcf0de734c2a28e1412dd4196 Mon Sep 17 00:00:00 2001 From: root Date: Sat, 19 Oct 2024 01:56:54 +0000 Subject: [PATCH 11/11] Add benchmark results --- 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