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Do not use memory_cache_key #317

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merged 5 commits into from
Feb 11, 2025
Merged

Do not use memory_cache_key #317

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0012dd6
Do not use `memory_cache_key`, which was dropped in QCPortal 0.58 and…
mattwthompson Feb 4, 2025
8c7ce18
Merge remote-tracking branch 'upstream/main' into fix-315
mattwthompson Feb 10, 2025
f3b9865
Merge remote-tracking branch 'upstream/main' into fix-315
mattwthompson Feb 11, 2025
7c284de
Merge remote-tracking branch 'upstream/main' into fix-315
mattwthompson Feb 11, 2025
eae8164
undownpin qcfractal
j-wags Feb 11, 2025
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2 changes: 1 addition & 1 deletion devtools/conda-envs/basic.yaml
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Expand Up @@ -25,7 +25,7 @@ dependencies:

- qcengine >=0.25
- qcelemental >=0.25.1
- qcfractal >=0.56,<0.58
- qcfractal >=0.56
- qcarchivetesting
- qcportal

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2 changes: 1 addition & 1 deletion devtools/conda-envs/docs.yaml
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Expand Up @@ -30,7 +30,7 @@ dependencies:
- rdkit
- pydantic
- pyyaml
- qcportal >=0.52,<0.58
- qcportal >=0.52
- torsiondrive
- basis_set_exchange
- typing-extensions
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2 changes: 1 addition & 1 deletion devtools/conda-envs/psi4.yaml
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Expand Up @@ -24,7 +24,7 @@ dependencies:

- qcengine >=0.25
- qcelemental >=0.25.1
- qcfractal >=0.56,<0.58
- qcfractal >=0.56
- qcarchivetesting
- qcportal

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2 changes: 2 additions & 0 deletions docs/releasehistory.md
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Expand Up @@ -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`.
Expand Down Expand Up @@ -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
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2 changes: 0 additions & 2 deletions openff/qcsubmit/utils/utils.py
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Expand Up @@ -42,7 +42,6 @@ def __init__(
show_motd: bool = True,
*,
cache_max_size: int = 0,
memory_cache_key: Optional[str] = None,
):
"""Parameters
----------
Expand Down Expand Up @@ -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
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