diff --git a/setup.py b/setup.py index 219289fcc3b57965294d3ff96e05e7b2e63a41c6..11480a622d7f53bd7341c643b72f629aa1983489 100644 --- a/setup.py +++ b/setup.py @@ -18,7 +18,29 @@ def main(): 'nomadcore.unit_conversion': ['*.txt'], 'nomadcore.md_data_access': ['test/*'], 'nomadcore.metainfo_storage': ['*.txt'], - } + }, + install_requires=[ + "future", + "numpy", + "cython", + "Pint==0.7.2", + "ase==3.15.0", + "setuptools", + "scipy", + + "panedr==0.2", + "parmed==3.0.0", + "pandas", + "pyyaml", + "h5py", + "hjson", + "enum34"], + extras_require={ + "md": [ + "mdtraj==1.9.1", + "mdanalysis==0.16.2" + ] + }, ) # Run main function by default