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Computational Chemistry Input Generator

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 32end

ccinput 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>>>

Installation

From PyPI

pip install ccinput

From Github

You can install the bleeding-edge version ofccinput from Github:

pip install git+https://github.com/cyllab/ccinput

Usage

ccinput 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.

From the command line

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.

As Python library

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.

Contributors

@RaphaelRobidas: xtb, Gaussian, ORCA and Pysisyphus support
@zarkoivkovicc: NWChem support and Counterpoise calculation in Gaussian
@lauragranmar: Basic Psi4 support
@berquist: Basic QChem support

Contributing

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.