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Updated the options in the README
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RaphaelRobidas committed Mar 26, 2023
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Expand Up @@ -110,21 +110,17 @@ pip install git+https://github.com/cyllab/ccinput
### From the command line
Simply use the `ccinput` command with the desired parameters:
```
usage: ccinput [-h] [--basis_set BASIS_SET] [--solvent SOLVENT]
[--solvation_model SOLVATION_MODEL]
[--solvation_radii SOLVATION_RADII]
[--custom_solvation_radii CUSTOM_SOLVATION_RADII]
[--specifications SPECIFICATIONS]
[--density_fitting DENSITY_FITTING]
[--custom_basis_sets CUSTOM_BASIS_SETS] [--xyz XYZ]
[--file FILE [FILE ...]] [--output OUTPUT]
[--constraints CONSTRAINTS] [--freeze ATOM [ATOM ...]]
[--scan ATOM [ATOM ...]] [--from FROM] [--to TO]
[--nsteps NSTEPS] [--step STEP] [--nproc NPROC] [--mem MEM]
[--charge CHARGE] [--mult MULT] [--parse_name] [--d3 | --d3bj]
[--name NAME] [--aux_name AUX_NAME] [--header HEADER]
[--save SAVE] [--preset [PRESET]] [--version]
usage: ccinput [-h] [--basis_set BASIS_SET] [--solvent SOLVENT] [--solvation_model SOLVATION_MODEL]
[--solvation_radii SOLVATION_RADII] [--custom_solvation_radii CUSTOM_SOLVATION_RADII]
[--specifications SPECIFICATIONS] [--density_fitting DENSITY_FITTING] [--custom_basis_sets CUSTOM_BASIS_SETS]
[--xyz XYZ] [--file FILE [FILE ...]] [--output OUTPUT] [--constraints CONSTRAINTS] [--freeze ATOM [ATOM ...]]
[--scan ATOM [ATOM ...]] [--from FROM] [--to TO] [--nsteps NSTEPS] [--step STEP] [--nproc NPROC] [--mem MEM]
[--charge CHARGE] [--mult MULT] [--parse_name] [--trust_me] [--d3 | --d3bj] [--name NAME]
[--aux_name AUX_NAME] [--header HEADER] [--save SAVE] [--preset [PRESET]] [--driver {none,ORCA,pysis}]
[--version] [--fragments FRAGMENTS]
[software] [type] [method]
```

More detailed information about each option can be obtained with the `ccinput -h` command.
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