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Author:
Fabrice Roncoroni
Summary:
Build Interface Systems for Molecular Dynamics Simulations
Latest version:
2.0.1
Required dependencies:
ase
|
configparser
|
mdanalysis
|
networkx
|
numpy
|
packmol
|
platformdirs
|
rdkit
Optional dependencies:
fairchem-core
|
pymbxas
|
pyscf
|
pytest
|
pytest-cov
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