From 0012dd60328ac2031147205961496387bd0152cf Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 4 Feb 2025 10:21:36 -0600 Subject: [PATCH 1/2] Do not use `memory_cache_key`, which was dropped in QCPortal 0.58 and generally not used prior. --- docs/releasehistory.md | 2 ++ openff/qcsubmit/utils/utils.py | 2 -- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/releasehistory.md b/docs/releasehistory.md index ceb46777..e3780764 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -16,6 +16,7 @@ Releases are given with dates in DD-MM-YYYY format. ### Bugfixes * [PR #300:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/299) where methods to retrieve `BasicResultCollection` and `OptimizationResultCollection` objects from QCArchive would crash if an entry was missing a CMILES. * [PR #303:] Fixes [an issue](https://github.com/openforcefield/openff-qcsubmit/issues/297) where `OptimizationResultCollection.create_basic_dataset` was not reusing molecule IDs from QCArchive. +* [PR #318:] Do not use `memory_cache_key`, which was dropped in QCPortal 0.58 and generally not used prior. ### Miscellaneous * [PR #308:] Switches version handling to use `versioningit`. @@ -168,6 +169,7 @@ For more information on this release, see https://github.com/openforcefield/open [PR #300:]: https://github.com/openforcefield/openff-qcsubmit/pull/300 [PR #303:]: https://github.com/openforcefield/openff-qcsubmit/pull/303 [PR #308:]: https://github.com/openforcefield/openff-qcsubmit/pull/308 +[PR #318:]: https://github.com/openforcefield/openff-qcsubmit/pull/318 [@jthorton]: https://github.com/jthorton [@dotsdl]: https://github.com/dotsdl diff --git a/openff/qcsubmit/utils/utils.py b/openff/qcsubmit/utils/utils.py index 3a0444fb..6e0354e9 100644 --- a/openff/qcsubmit/utils/utils.py +++ b/openff/qcsubmit/utils/utils.py @@ -42,7 +42,6 @@ def __init__( show_motd: bool = True, *, cache_max_size: int = 0, - memory_cache_key: Optional[str] = None, ): """Parameters ---------- @@ -74,7 +73,6 @@ def __init__( show_motd=show_motd, cache_dir=cache_dir, cache_max_size=cache_max_size, - memory_cache_key=memory_cache_key, ) self.record_cache = RecordCache( os.path.join(self.cache.cache_dir, "cache.sqlite"), read_only=False From eae81644522a80477ee8fcee126645868debea29 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Tue, 11 Feb 2025 12:07:28 -0800 Subject: [PATCH 2/2] undownpin qcfractal --- devtools/conda-envs/basic.yaml | 2 +- devtools/conda-envs/docs.yaml | 2 +- devtools/conda-envs/psi4.yaml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/devtools/conda-envs/basic.yaml b/devtools/conda-envs/basic.yaml index 0bf1483f..577af2d6 100644 --- a/devtools/conda-envs/basic.yaml +++ b/devtools/conda-envs/basic.yaml @@ -25,7 +25,7 @@ dependencies: - qcengine >=0.25 - qcelemental >=0.25.1 - - qcfractal >=0.56,<0.58 + - qcfractal >=0.56 - qcarchivetesting - qcportal diff --git a/devtools/conda-envs/docs.yaml b/devtools/conda-envs/docs.yaml index 253dbbb2..19b2b234 100644 --- a/devtools/conda-envs/docs.yaml +++ b/devtools/conda-envs/docs.yaml @@ -30,7 +30,7 @@ dependencies: - rdkit - pydantic - pyyaml - - qcportal >=0.52,<0.58 + - qcportal >=0.52 - torsiondrive - basis_set_exchange - typing-extensions diff --git a/devtools/conda-envs/psi4.yaml b/devtools/conda-envs/psi4.yaml index 95f0ae18..bebb842e 100644 --- a/devtools/conda-envs/psi4.yaml +++ b/devtools/conda-envs/psi4.yaml @@ -24,7 +24,7 @@ dependencies: - qcengine >=0.25 - qcelemental >=0.25.1 - - qcfractal >=0.56,<0.58 + - qcfractal >=0.56 - qcarchivetesting - qcportal