diff --git a/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.7.0-foss-2023a.eb b/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.7.0-foss-2023a.eb new file mode 100644 index 000000000000..9c8ac42d2c88 --- /dev/null +++ b/easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.7.0-foss-2023a.eb @@ -0,0 +1,49 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'PythonBundle' + +name = 'MDAnalysis' +version = '2.7.0' + +homepage = 'https://www.mdanalysis.org/' +description = """MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) +simulations in many popular formats.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +dependencies = [ + ('Python', '3.11.3'), + ('SciPy-bundle', '2023.07'), + ('matplotlib', '3.7.2'), + ('Biopython', '1.83'), + ('networkx', '3.1'), + ('tqdm', '4.66.1'), + ('mrcfile', '1.5.0'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('GridDataFormats', '1.0.2', { + 'modulename': 'gridData', + 'checksums': ['b93cf7f36fce33dbc428026f26dba560d5c7ba2387caca495bad920f90094502'], + }), + ('mmtf-python', '1.1.3', { + 'modulename': 'mmtf', + 'checksums': ['12a02fe1b7131f0a2b8ce45b46f1e0cdd28b9818fe4499554c26884987ea0c32'], + }), + ('fasteners', '0.19', { + 'checksums': ['b4f37c3ac52d8a445af3a66bce57b33b5e90b97c696b7b984f530cf8f0ded09c'], + }), + ('mda_xdrlib', '0.2.0', { + 'checksums': ['f26f7158a83c32b96d15b530fce2cbc1190c4b7024e41faa4ab3e3db74e272af'], + }), + (name, version, { + 'modulename': 'MDAnalysis', + 'checksums': ['572e82945e5d058e3749ec5f18e6b3831ef7f2119cb54672567ae9a977201e93'], + }), +] + +moduleclass = 'bio'