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Computational Chemistry Input Generator
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geem-lab/ccinput
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ccinput is an application to generate input files for computational chemistry software.
Example usage:
$ ccinput gaussian opt M062X -bs def2tzvp -f ethanol.xyz -n 8 --mem 32G%chk=calc.chk%nproc=8%mem=32000MB#p opt M062X/Def2TZVPFile created by ccinput0 1C -1.31970000 -0.64380000 0.00000000H -0.96310000 -1.65260000 0.00000000H -0.96310000 -0.13940000 -0.87370000H -2.38970000 -0.64380000 0.00000000C -0.80640000 0.08220000 1.25740000H -1.16150000 1.09160000 1.25640000H -1.16470000 -0.42110000 2.13110000O 0.62360000 0.07990000 1.25870000H 0.94410000 0.53240000 2.04240000$ ccinput orca sp DLPNO-CCSDT -bs cc-pVTZ -f *.xyz -o .inp -n 32 --mem 250GB --parse_name*** No C auxiliary basis set specified, using cc-pVTZ ****** No C auxiliary basis set specified, using cc-pVTZ ****** No C auxiliary basis set specified, using cc-pVTZ ****** No C auxiliary basis set specified, using cc-pVTZ ***Input file written to carbo_cation.inpInput file written to CH4.inpInput file written to ethanol.inpInput file written to H2.inp$ cat H2.inp!SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C*xyz 0 1H -1.43860000 -0.26820000 0.00000000H -2.03860000 -0.26820000 0.00000000*%MaxCore 7812%palnprocs 32end$ cat carbo_cation.inp!SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C*xyz 1 1C -2.90770000 1.66310000 0.00000000H -2.55100000 2.16750000 0.87370000H -3.97770000 1.66310000 0.00000000H -2.55100000 2.16750000 -0.87370000*%MaxCore 7812%palnprocs 32endccinput can also be used as python library:
>>> from ccinput.wrapper import gen_input>>> inp = gen_input(software="orca", type="ts", method="PBEh-3c", file="ethanol.xyz", nproc=16, solvent="ethanol", solvation_model="SMD")*** No solvation radii specified; using default radii ***>>> print(inp)!OPTTS PBEh-3c*xyz 0 1C -1.31970000 -0.64380000 0.00000000H -0.96310000 -1.65260000 0.00000000H -0.96310000 -0.13940000 -0.87370000H -2.38970000 -0.64380000 0.00000000C -0.80640000 0.08220000 1.25740000H -1.16150000 1.09160000 1.25640000H -1.16470000 -0.42110000 2.13110000O 0.62360000 0.07990000 1.25870000H 0.94410000 0.53240000 2.04240000*%palnprocs 16end%cpcmsmd trueSMDsolvent "ethanol"end>>>pip install ccinputYou can install the bleeding-edge version ofccinput from Github:
pip install git+https://github.com/cyllab/ccinputccinput supports a wide range of options, including different solvation radii, density fitting and multiple basis sets. As of now, Gaussian 16, ORCA 5 and xtb are supported, and more packages will be added in the future.
Simply use theccinput 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] [--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 theccinput -h command.
The functiongen_input returns input files as a single strings with the correct whitespace.
>>> from ccinput.wrapper import gen_input>>> inp = gen_input(...)The input can also be directly written to a file usingwrite_input.
>>> from ccinput.wrapper import write_input>>> write_input(filename, ...)See thedocumentation for all options.
- @RaphaelRobidas: xtb, Gaussian, ORCA and Pysisyphus support
- @zarkoivkovicc: NWChem support and Counterpoise calculation in Gaussian
- @lauragranmar: Basic Psi4 support
- @berquist: Basic QChem support
We welcome all contributions to the project. This includes:
- Support for new packages (even if rudimentary)
- Support for new features of supported packages
- Correction or improvement of static data (like DFT functionals or basis sets)
Planned tasks are listed in theroadmap. This can be a good place to start when looking to contribute, although do not limit yourself to what is listed there. The contribution guidelines are detailed in CONTRIBUTING.md.
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Computational Chemistry Input Generator
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