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iodata
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A
iodata\attrutils.py
2 6 -
A
iodata\api.py
52 23 -
A
iodata\__main__.py
4 8 -
A
iodata\__init__.py
 6 -
A
docs\requirements.txt
 3 -
A
docs\gen_inputs.py
9 2 -
A
docs\gen_formats_tab.py
36 1 1
A
docs\gen_formats.py
15 1 -
A
docs\example_scripts\write_gaussian_com_template.py
 1 -
A
docs\example_scripts\write_gaussian_com_lot.py
 1 -
A
docs\example_scripts\write_gaussian_com_file.py
 1 -
A
docs\example_scripts\write_gaussian_com_custom.py
 1 -
A
docs\example_scripts\write_gaussian_com.py
 1 -
A
docs\example_scripts\test_scripts.py
1 1 -
A
docs\example_scripts\load_water_foo.py
 2 -
A
docs\example_scripts\load_water.py
 1 -
A
docs\example_scripts\load_trajectory.py
 1 -
A
docs\example_scripts\data_representation.py
 1 -
A
docs\example_scripts\convert_fchk_xyz_traj_mod2.py
2 1 -
A
docs\example_scripts\convert_fchk_xyz_traj_mod1.py
 1 -