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T019: Fix "No template found for residue 444 (03P)" #308

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merged 8 commits into from
May 22, 2023
Merged

T019: Fix "No template found for residue 444 (03P)" #308

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98b95a2
Create new branch!
dominiquesydow Dec 28, 2022
6b401f3
Merge branch 'base-ci-env-fix' into t019-fix-ligand-template
dominiquesydow Dec 29, 2022
aab586c
T019: Remove simtk from docstrings [skip ci]
dominiquesydow Dec 29, 2022
0ec6ee4
Merge branch 'base-ci-env-fix' into t019-fix-ligand-template
dominiquesydow Dec 30, 2022
6fa544b
CI: Run only T019 (tmp)
dominiquesydow Dec 30, 2022
0e49e24
Merge branch 'base-ci-env-fix' into t019-fix-ligand-template
dominiquesydow Dec 31, 2022
c6bf5b5
T019: incorporate Davids fix in #308
mbackenkoehler May 22, 2023
4ec048e
CI: reactivate test for all notebooks
mbackenkoehler May 22, 2023
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14 changes: 1 addition & 13 deletions .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -75,19 +75,7 @@ jobs:
shell: bash -l {0}
run: |
PYTEST_ARGS="--nbval-lax --current-env --dist loadscope --numprocesses 2"

# Ignore T019 under Windows, see https://github.com/volkamerlab/teachopencadd/issues/313
PYTEST_IGNORE_T019="--ignore=teachopencadd/talktorials/T019_md_simulation/talktorial.ipynb"

# Temporarily ignored notebooks, see https://github.com/volkamerlab/teachopencadd/issues/303
PYTEST_IGNORE_T008="--ignore=teachopencadd/talktorials/T008_query_pdb/talktorial.ipynb"

if [ "$RUNNER_OS" != "Windows" ]; then
# Temporarily ignore T019
pytest $PYTEST_ARGS teachopencadd/talktorials/ $PYTEST_IGNORE_T008 $PYTEST_IGNORE_T019
else
pytest $PYTEST_ARGS teachopencadd/talktorials/ $PYTEST_IGNORE_T008 $PYTEST_IGNORE_T019
fi
pytest $PYTEST_ARGS teachopencadd/talktorials/

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