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Commits on Jul 29, 2024

• Bump actions/checkout from 3 to 4 (#287)

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Commits on May 15, 2024

• Update LICENSE to exclude training of AI using the source code

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Commits on Apr 26, 2024

• Fix an error in abinitio.py's documentation

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Commits on Sep 30, 2023

• Replace &> run.log with > run.log 2>&1 (dash compatible)

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Commits on Sep 27, 2023

• Update version number to 1.9.6

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• Merge pull request #291 from leeping/v196-final-fixes

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Commits on Sep 26, 2023

• Merge branch 'v196-final-fixes' of github.com:leeping/forcebalance into v196-final-fixes

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• Improved printing of EnergyCompare.txt and QMForce/MMForce.xyz

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• Account for OpenMM 8.0 changes

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• Merge pull request #290 from leeping/v196-final-fixes

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• codecov should not cause workflow failure in ci.yml

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• Set -DGMX_USE_RDTSCP=OFF when building Gromacs in ci.yml

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• Address setup-micromamba warnings

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• Replace provision-with-micromamba in ci.yml

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• Remove openeye-toolkits from test_env.yaml

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Commits on Sep 25, 2023

• Exclude TestEvaluatorBromineStudy

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• Update ci.yml from Use micromamba in CI (#273)

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Commits on Sep 5, 2023

• Fix g96 file reading

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Commits on Jul 12, 2023

• Fix Gromacs single/double build

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• Build both single and double

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Commits on Jul 11, 2023

• Install Gromacs for tests; still cannot find

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• Install FFTW for Gromacs (attempt 2)

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• Install FFTW

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• Merge branch 'remove-validate-cache' of github.com:leeping/forcebalance into remove-validate-cache

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• Add Gromacs build to CI

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• Run CI constraining pint to 0.20

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• Modify some command line arguments to setup.py - resolve pip error

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Commits on Jul 6, 2023

• Remove git describe from setup.py

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• replace use of return_topology with interchange equivalents

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Commits on Jun 27, 2023

• Remove validate cache since the ChemicalEnvironment class is being dropped in OFFTK 0.14

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Commits on Feb 8, 2023

• Merge pull request #283 from leeping/v195_final_fixes

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• Update OpenMM to version 8 in test environment

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• Merge branch 'v195_final_fixes' of github.com:leeping/forcebalance into v195_final_fixes

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• Fix to testing environment

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• Merge branch 'master' into v195_final_fixes

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