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Base branch for CI/env fixes#296

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dominiquesydow merged 48 commits intomastervolkamerlab/teachopencadd:masterfrom base-ci-env-fixvolkamerlab/teachopencadd:base-ci-env-fixCopy head branch name to clipboardDec 31, 2022

Commits

Commits on Dec 27, 2022

• CI: Exclude T021 from Windows tests

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• CI: Remove explicit numpy install (#150 resolved)

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• CI: Unpin tensorflow+install last; reverts #265

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• Create new base branch for CI/env fixes

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• CI: Add base-ci-env-fix to CI (tmp)

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• Create new branch [skip ci]

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• Env: Remove jsonschema

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• CI: Test only T011/12/14 (tmp)

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• CI: Test all notebooks (no T019 under Windows)

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• Rm tensorflow from env+T021/22 from CI

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• CI: Add base-ci-env-fix branch

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• CI: Rm T021/22 from CI

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• Env: Add numpy<1.24 and tensorflow

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• CI: Fix pytest ignores

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• Merge pull request #294 from volkamerlab/t008-fix-numpy-error

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• Merge branch 'base-ci-env-fix' into unpin-jsonschema

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• CI: Remove base-ci-env-fix from on.push.branches [skip ci]

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• Merge pull request #297 from volkamerlab/unpin-jsonschema

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Commits on Dec 28, 2022

• T018: Remove nbval check

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• Merge pull request #304 from volkamerlab/t018-dog-urls

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• T008: Add Ligand Expo website downtime note

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• CI: Remove T008 from CI in Jan 2023

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• CI: Fix ignore flags [skip ci]

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• Merge pull request #305 from volkamerlab/t008-rm-from-ci-in-jan

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• T019: Add MacOS/M1 chip conda comment

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• T019: Update import: simtk.openmm > openmm

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• T019: Change atom.unit > atom.units

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• CI: Temporarily test only T019

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• T019: Use mamba (not conda) for openmmforcefield install

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• T019: Fix Angström to nm conversion

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• Merge pull request #306 from volkamerlab/t019-openmm-unit

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Commits on Dec 30, 2022

• T021: Add GetMorganFingerprintAsBitVect import

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• CI: Test only T021 and T022 (tmp)

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• CI: Add back all notebooks [skip ci]

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• Merge pull request #309 from volkamerlab/t021-t022-fixes

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• CI: Fix bug in syntax

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• CI: Fix pytest ignores

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• CI: Add comment for numpy version pin

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• CI: Add comment for openmmforcefield install in T019

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• CI: Add outdated comments

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• CI: Test reverting back to tensorflow pin <=2.6

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• CI: Unpin fontconfig

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Commits on Dec 31, 2022

• CI: Update comments (minor)

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• CI: Remove explicit jupyter install; implicitly covered by jupyterlab

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• CI: Pin jsonschema>=4.3.0 to fix JLab's ModuleNotFoundError

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• Env: Unpin pytest (workaround not needed any more? works locally)

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• CI: Temporarily ignore T019 until fixed in #308

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• Env/CI: Update T019 comments [skip ci]

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