diff --git a/.github/actions/setup-deps/action.yaml b/.github/actions/setup-deps/action.yaml index c901b4be0ee..4a917d25c4b 100644 --- a/.github/actions/setup-deps/action.yaml +++ b/.github/actions/setup-deps/action.yaml @@ -54,7 +54,7 @@ inputs: clustalw: default: 'clustalw=2.1' h5py: - default: 'h5py' + default: 'h5py>=2.10' joblib: default: 'joblib>=0.12' netcdf4: diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 62c365659af..6fed591fd95 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -92,7 +92,7 @@ jobs: pytest-xdist scikit-learn scipy - h5py + h5py>=2.10 tqdm threadpoolctl fasteners diff --git a/maintainer/conda/environment.yml b/maintainer/conda/environment.yml index 2bea4843517..36fadd4364d 100644 --- a/maintainer/conda/environment.yml +++ b/maintainer/conda/environment.yml @@ -9,7 +9,7 @@ dependencies: - fasteners - griddataformats - gsd - - h5py + - h5py>=2.10 - hypothesis - joblib>=0.12 - matplotlib==3.2.2 diff --git a/package/CHANGELOG b/package/CHANGELOG index a9d732d7936..679a3157b40 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -29,12 +29,17 @@ Enhancements (CZI Performance track, PR #3683) Changes + * To add additional optional packages for different file formats when + using `pip` use the new "extra_formats" extras_require target as in + `pip install ./package[extra_formats]` (Issue #3701, PR #3711) * Minimum supported NumPy version is now 1.20 (1.21 for macosx-arm64) as per NEP29 (PR #3737) * Narrowed variable scope to reduce use of OpenMP `private` clause (PR #3706, PR #3728) Deprecations + * The extras_requires target "AMBER" for `pip install ./package[AMBER]` + will be removed in 2.4. Use "extra_formats". (Issue #3701, PR #3711) * Deprecate `density` parameter in favor of `norm` in InterRDF_s (Issue #3687) diff --git a/package/setup.py b/package/setup.py index 51a57513fbd..9945e9e13fe 100755 --- a/package/setup.py +++ b/package/setup.py @@ -63,15 +63,8 @@ print('Please upgrade your version of Python.') sys.exit(-1) -if sys.version_info[0] < 3: - import ConfigParser as configparser -else: - import configparser - -if sys.version_info[0] >= 3: - from subprocess import getoutput -else: - from commands import getoutput +import configparser +from subprocess import getoutput # NOTE: keep in sync with MDAnalysis.__version__ in version.py RELEASE = "2.3.0-dev0" @@ -654,14 +647,19 @@ def long_description(readme): # you might prefer to use the version available through your # packaging system extras_require={ - 'AMBER': [ + 'AMBER': [ # REMOVE for 2.4.0, use 'extra_formats' 'netCDF4>=1.0', # for fast AMBER writing, also needs HDF5 ], + 'extra_formats': [ # additional file formats + 'netCDF4>=1.0', # for fast AMBER writing, also needs HDF5 + 'h5py>=2.10', # H5MD + 'chemfiles>=0.10', # multiple formats supported by chemfiles + ], 'analysis': [ 'seaborn', # for annotated heat map and nearest neighbor # plotting in PSA - 'sklearn', # For clustering and dimensionality reduction - # functionality in encore + 'scikit-learn', # For clustering and dimensionality + # reduction functionality in encore 'tidynamics>=1.0.0', # For MSD analysis method ], },