diff --git a/environment.yml b/environment.yml index 0401680..8ef40d9 100644 --- a/environment.yml +++ b/environment.yml @@ -19,5 +19,6 @@ dependencies: - mp-api - sqlalchemy - aimsgb + - pymatgen - pip: - "git+https://github.com/RDFLib/rdflib-sqlalchemy.git@develop" diff --git a/setup.py b/setup.py index a21d9a7..8a5b520 100644 --- a/setup.py +++ b/setup.py @@ -19,7 +19,7 @@ install_requires=['numpy', 'ase', 'rdflib', 'pyyaml', 'graphviz', 'networkx', 'pyscal3', 'spglib', 'pandas', 'owlready2', - 'atomman', 'mp-api', 'aimsgb'], + 'atomman', 'mp-api', 'aimsgb', 'pymatgen'], classifiers=[ 'Programming Language :: Python :: 3' ],