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v2023.5.8
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pymatgen
test_files
nwchem
Name
..
C1N1Cl1_1.nwout
CH3CH2O.nwout
CH4.nwout
H4C3O3_1.nwout
N2O4.nwout
anthrachinon_wfs_15_carboxyl.nwout
anthrachinon_wfs_16_ethyl.nwout
ch4.nw
phen_tddft.log