diff --git a/.disabled-travis.yml b/.disabled-travis.yml index b070a9a1151..feb2d9f8775 100644 --- a/.disabled-travis.yml +++ b/.disabled-travis.yml @@ -30,7 +30,7 @@ env: - SETUP_CMD="${PYTEST_FLAGS}" - BUILD_CMD="pip install -e package/ && (cd testsuite/ && python setup.py build)" - CONDA_MIN_DEPENDENCIES="mmtf-python biopython networkx cython matplotlib scipy griddataformats hypothesis gsd codecov" - - CONDA_DEPENDENCIES="${CONDA_MIN_DEPENDENCIES} seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" + - CONDA_DEPENDENCIES="${CONDA_MIN_DEPENDENCIES} seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py" - CONDA_CHANNELS='biobuilds conda-forge' - CONDA_CHANNEL_PRIORITY=True - PIP_DEPENDENCIES="duecredit parmed" diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index a4e1507eefb..954a3852b67 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -15,7 +15,7 @@ defaults: env: MDA_CONDA_MIN_DEPS: "pip pytest==6.1.2 mmtf-python biopython networkx cython matplotlib-base scipy griddataformats hypothesis gsd codecov" - MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" + MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py" MDA_PIP_MIN_DEPS: 'coveralls coverage<5 pytest-cov pytest-xdist' MDA_PIP_EXTRA_DEPS: 'duecredit parmed' diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 082c556c159..1bf963528b2 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -44,7 +44,7 @@ jobs: - script: python -m pip install --upgrade pip setuptools wheel displayName: 'Install tools' - script: >- - python -m pip install + python -m pip install --only-binary=h5py cython hypothesis matplotlib @@ -54,11 +54,10 @@ jobs: pytest-xdist scikit-learn scipy - h5py==2.10.0 + h5py tqdm displayName: 'Install dependencies' # TODO: recent rdkit is not on PyPI - # NOTE: h5py pinned because of gh-3019 - script: >- python -m pip install biopython diff --git a/maintainer/conda/environment.yml b/maintainer/conda/environment.yml index 4d4e48d7bec..1c98dfd8441 100644 --- a/maintainer/conda/environment.yml +++ b/maintainer/conda/environment.yml @@ -8,7 +8,7 @@ dependencies: - cython - griddataformats - gsd - - h5py==2.10.0 + - h5py - hypothesis - joblib>=0.12 - matplotlib==3.2.2 @@ -31,4 +31,4 @@ dependencies: - duecredit - parmed - msmb_theme==1.2.0 - - sphinx-sitemap==1.0.2 \ No newline at end of file + - sphinx-sitemap==1.0.2 diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index d77a06c1a38..43500b4fc20 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -600,7 +600,7 @@ def _read_frame(self, frame): else: raise NoDataError("Provide at least a position, velocity" " or force group in the h5md file.") - except ValueError: + except (ValueError, IndexError): raise IOError from None self._frame = frame