Use Psi4 1.8 #220
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Use Psi4 1.8 #220
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Hey @mattwthompson thanks for looking into this, I think until Psi4 on conda-forge includes the fortran interface for PCM these tests will fail. We should keep an eye open for when this change happens but until then we need to use the psi4 channel. Edit |
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You seem to be correct: https://psicode.org/psi4manual/1.5.0/glossary_psivariables.html#psivar-SCF-DIPOLE |
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The tests are running really, really slowly now: https://github.com/openforcefield/openff-qcsubmit/actions/runs/5554756531/jobs/10144963963 I haven't looked into why |
ntBre
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Jul 18, 2023
most of this is from matt's PR #220 with the additional pins on pint and openff-units and the addition of postgresql
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Superseded by the already-merged #218 |
j-wags
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Nov 1, 2023
* Fix imports for qcfractal next, remove unnecessary bits * Additional fixes * More name updates * More renames * KeywordSet is no longer * CI conda envs adjusted to use `next` branches * FractalClient -> PortalClient * Dataset updates * Test updates * Data model fixes in test_results * Test fixes... * More dataset cleanup to match qcportal next * Fix missing import * Changes from working session with @bennybp * Update to new qcportal * Fixes for singlepoint dataset * More work on portal updates * Fix where cmiles is for opt datasets * Lint * Lint * More updates for work with next * update test env with beta QCF packages * lint and kick CI * update envs, drop bad test folder temporarily * update PortalClient to snowflake, get a basic submission test working * isort test_submission.py * factor `await_results` out of `basic_submissions_single_spec` * error if await_results fails and pass optional timeout * uncomment other single_spec tests * call await_results with client instead of fulltest_client * update psi4.yaml to work with psi4 1.8, openff-toolkit-base 0.14.0 most of this is from matt's PR #220 with the additional pins on pint and openff-units and the addition of postgresql * pass check_fn to await_results and print more info on error * pass test_submissions through test_basic_submissions_multiple_spec * move RecordStatusEnum import to top level and isort * pass test_submissions through test_basic_submissions_single_pcm_spec * factor out check_last_spec; pass test_basic_submissions_wavefunction * pass test_index_not_changed * don't inherit TorsiondriveDataset.get_specifications * also update torsiondrive_keywords kwarg * and TorsionDriveDataset.type name * pass test_expanding_compute minus object_map check at the end * get rid of enough snowflakes that all tests terminate * add docstring to check_metadata * pass test_optimization_submissions with a minor (?) todo * constraints as additional_keywords in OptimizationDatasetNewEntry * pass test_optimization_submissions_with_constraints * get test_adding_specifications working, but just by disabling half of it * Exposed `find_existing` kwarg for PortalClient datasets in QCSubmit datasets * run CI on python 3.9 * skip tests/results folder for now * standardize on use of fulltest_client instead of snowflake, fix test_adding_compute for OptimizationDatasets * fixed other cases in test_add_compute * fixing more tests in test_submissions * temporarily remove find_existing for testing purposes * more fixes in test_submissions.py * test/dataset class updates to get most dataset tests passing * bring tests/results back online * re-enable tests/results * update two filter tests * More fixes for filters.py and tests * remaining "easy" fixes for test_filters * Fixing more tests in test_results * lining up dataset type names with QCF next * arbitrarily take the last trajectory step in pcm opt test * fix keyword checks * finish fixing test_datasets, note future actions in PR to-dos * fix mocking for singlepoint and optimization to_records tests * manually set portal address * Fix OptimizationResultCollection.to_basic_record_collection, rewire test to use the smallest real opt dataset with hessians to get out of mocking hell * update test_to_records with specs that have no failures * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * get final molecules instead of initial ones in ORC.to_records * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Update CI * partial test fixes * fix test_submissions by re-adding dataset.submit's verbose kwarg and fixing spec info lookup * fix submission checking in tests * fix molecule vs. record counting in test_results * fix propagating qc spec keywords(?) * increase timeout for pcm test * try smaller mol and longer timeout for pcm test, fix keywords in that and regular opt test * actually have test_torsiondrive_submissions test torsiondrive submissions * delete caching.py, imports, and tests * fix torsiondrive constraint keyword propagation and tests * stop using cached clients * small cleanups * add specification descriptions to qcportal, update tests * fix smirnoff99frost method * remove print * update invalid-cmiles test, wire up propagation of some attributes to entries * fix inchi lookup in results.py * try fixing test timeouts and reduce output spam * walk back overzealous identifier assignment * testing fixes * clean up unused code+comments * black and isort * re-add pre-commit config * flake8 cleanups * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix import and formatting * increase timeout for test_torsiondrive_constraints and format * remove unused imports * update examples and skip unavailable hessian results --------- Co-authored-by: Benjamin Pritchard <[email protected]> Co-authored-by: Matthew W. Thompson <[email protected]> Co-authored-by: Jeffrey Wagner <[email protected]> Co-authored-by: Brent Westbrook <[email protected]> Co-authored-by: Jeff Wagner <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Josh Horton <[email protected]>
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