mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
2d3af6a058
* update partial charge tests now that a production NAGL model is available (#1506) * update tests now that a production NAGL model is available * fix mock * clean up mocking * add nagl test news item * debug slow python 3.13 tests (#1468) * Turn off minimization when we do a dry run --------- Co-authored-by: IAlibay <IAlibay@users.noreply.github.com> * update quickrun execution docs and add MPS link (#1483) * add jq cookbook (#1488) * add jq code blocks * use tutorial data * news * debug docs build (#1489) * don't build openmm * mambaforge->miniconda for rtd * artifically small build for debugging * dont build env * just build python * add channels * add sphinx packages to env * add all non-openfe-ecosystem deps * remove shim channel * add openfe package * add everything except openmm and toolkit * add openmm * add openff-toolkit * only openff-toolkit * try openff-toolkit-base * try latest openff * everybody back in * build without openmm * build with openff-toolkit-base * bump rtd * add pip build * remove any openff-toolkit * build w/o openmm * add pip install * build everything without pip install * try no deps * try custom build * only python and pip * try openfe-toolkit-base * add temp deps for build with openff-toolkit-base * add temp deps for build with openff-toolkit-base * mock imports * dont mock with toolkit base * bump toolkit version * Revert "bump toolkit version" This reverts commit6e3108a836. * add mocks * try pinnint to toolkit-base 0.13.0, no mocks * back to >= 0.13.0 toolkit to make sure it wasn't a fluke * mock imports * add pipe example for jq (#1505) * add pipe example for jq * pin to docutil 0.20 * try to avoid memory error * debug rtd build memory error (#1510) * try mambaforge build * Revert "try mambaforge build" This reverts commit683e07f1ea. * try explicit build * try removing ambertools * use the right env * just add gufe pip install back * add back openfe eco packages * mock py3dmol * add note for pip installs * fix quote * temporarily resort to SettingsBaseModel to get build * specific imports * dont use base settings placeholder * temp pin numpy (#1542) * Removing unnecessary limit on resids (#1539) * Removing unnecessary limit on resids indices gathering * Updated CHANGELOG for 1.6.1 * add summary * update docs theme (#1545) * adding new branding assets * remove images * update theme branch * CantinaPurple accent * lowercase convention * updating text * remove dark mode for now * fix sidebars * fix formatting * capitalization * don't break spaces * bump ci * favicon! * whitespace :( * pin to sphinx release * pin to gufe 1.6.1 * move env info before test imports * bump single file installer to 3.12.11 to match colab --------- Co-authored-by: IAlibay <IAlibay@users.noreply.github.com> Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com>
28 lines
535 B
YAML
28 lines
535 B
YAML
name: OpenFEforge
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version: {{ environ["VERSION"] }}
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company: OpenFE
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license_file: ../../LICENSE
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channels:
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- conda-forge
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write_condarc: True
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keep_pkgs: True
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transmute_file_type: .conda
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specs:
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- conda
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- jupyterlab
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- mamba
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- notebook <7
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- openfe=={{ environ["VERSION"] }}
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- pip
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- pytest
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- pytest-xdist
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# python needs to match https://github.com/googlecolab/backend-info/blob/main/os-info.txt
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# until colab pushes a fix
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- python 3.12.11
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# Not building an .exe for windows or a .pkg for macOS
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installer_type: sh
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