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version](https://badge.fury.io/py/ccinput.svg)](https://badge.fury.io/py/ccinput)\n[![Downloads](https://pepy.tech/badge/ccinput)](https://pepy.tech/project/ccinput)\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5907043.svg)](https://doi.org/10.5281/zenodo.5907043)\n\n`ccinput` is an application to generate input files for computational chemistry software.\n\nExample usage:\n```\n$ ccinput gaussian opt M062X -bs def2tzvp -f ethanol.xyz -n 8 --mem 32G\n%chk=calc.chk\n%nproc=8\n%mem=32000MB\n#p opt M062X/Def2TZVP\n\nFile created by ccinput\n\n0 1\nC   -1.31970000  -0.64380000   0.00000000\nH   -0.96310000  -1.65260000   0.00000000\nH   -0.96310000  -0.13940000  -0.87370000\nH   -2.38970000  -0.64380000   0.00000000\nC   -0.80640000   0.08220000   1.25740000\nH   -1.16150000   1.09160000   1.25640000\nH   -1.16470000  -0.42110000   2.13110000\nO    0.62360000   0.07990000   1.25870000\nH    0.94410000   0.53240000   2.04240000\n\n$ ccinput orca sp DLPNO-CCSDT -bs cc-pVTZ -f *.xyz -o .inp -n 32 --mem 250GB --parse_name\n*** No C auxiliary basis set specified, using cc-pVTZ ***\n*** No C auxiliary basis set specified, using cc-pVTZ ***\n*** No C auxiliary basis set specified, using cc-pVTZ ***\n*** No C auxiliary basis set specified, using cc-pVTZ ***\nInput file written to carbo_cation.inp\nInput file written to CH4.inp\nInput file written to ethanol.inp\nInput file written to H2.inp\n\n$ cat H2.inp\n!SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C\n*xyz 0 1\nH   -1.43860000  -0.26820000   0.00000000\nH   -2.03860000  -0.26820000   0.00000000\n*\n%MaxCore 7812\n%pal\nnprocs 32\nend\n\n$ cat carbo_cation.inp\n!SP DLPNO-CCSD(T) cc-pVTZ cc-pVTZ/C\n*xyz 1 1\nC   -2.90770000   1.66310000   0.00000000\nH   -2.55100000   2.16750000   0.87370000\nH   -3.97770000   1.66310000   0.00000000\nH   -2.55100000   2.16750000  -0.87370000\n*\n%MaxCore 7812\n%pal\nnprocs 32\nend\n```\n\n`ccinput` can also be used as python library:\n\n```\n\u003e\u003e\u003e from ccinput.wrapper import gen_input\n\u003e\u003e\u003e inp = gen_input(software=\"orca\", type=\"ts\", method=\"PBEh-3c\", file=\"ethanol.xyz\", nproc=16, solvent=\"ethanol\", solvation_model=\"SMD\")\n*** No solvation radii specified; using default radii ***\n\u003e\u003e\u003e print(inp)\n!OPTTS PBEh-3c\n*xyz 0 1\nC   -1.31970000  -0.64380000   0.00000000\nH   -0.96310000  -1.65260000   0.00000000\nH   -0.96310000  -0.13940000  -0.87370000\nH   -2.38970000  -0.64380000   0.00000000\nC   -0.80640000   0.08220000   1.25740000\nH   -1.16150000   1.09160000   1.25640000\nH   -1.16470000  -0.42110000   2.13110000\nO    0.62360000   0.07990000   1.25870000\nH    0.94410000   0.53240000   2.04240000\n*\n%pal\nnprocs 16\nend\n%cpcm\nsmd true\nSMDsolvent \"ethanol\"\nend\n\u003e\u003e\u003e\n```\n\n## Installation\n### From PyPI\n```\npip install ccinput\n```\n\n### From Github\nYou can install the bleeding-edge version of `ccinput` from Github:\n```\npip install git+https://github.com/cyllab/ccinput\n```\n\n## Usage\n`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.\n\n### From the command line\nSimply use the `ccinput` command with the desired parameters:\n```\n\nusage: ccinput [-h] [--basis_set BASIS_SET] [--solvent SOLVENT] [--solvation_model SOLVATION_MODEL] \n               [--solvation_radii SOLVATION_RADII] [--custom_solvation_radii CUSTOM_SOLVATION_RADII] \n               [--specifications SPECIFICATIONS] [--density_fitting DENSITY_FITTING] [--custom_basis_sets CUSTOM_BASIS_SETS] \n               [--xyz XYZ] [--file FILE [FILE ...]] [--output OUTPUT] [--constraints CONSTRAINTS] [--freeze ATOM [ATOM ...]] \n               [--scan ATOM [ATOM ...]] [--from FROM] [--to TO] [--nsteps NSTEPS] [--step STEP] [--nproc NPROC] [--mem MEM] \n               [--charge CHARGE] [--mult MULT] [--parse_name] [--trust_me] [--d3 | --d3bj] [--name NAME] \n               [--aux_name AUX_NAME] [--header HEADER] [--save SAVE] [--preset [PRESET]] [--driver {none,ORCA,pysis}] \n               [--version] [--fragments FRAGMENTS]\n               [software] [type] [method]\n\n```\n\nMore detailed information about each option can be obtained with the `ccinput -h` command.\n\n### As Python library\nThe function `gen_input` returns input files as a single strings with the correct whitespace.\n\n```\n\u003e\u003e\u003e from ccinput.wrapper import gen_input\n\u003e\u003e\u003e inp = gen_input(...)\n```\n\nThe input can also be directly written to a file using `write_input`.\n```\n\u003e\u003e\u003e from ccinput.wrapper import write_input\n\u003e\u003e\u003e write_input(filename, ...)\n```\n\nSee the [documentation](https://ccinput.readthedocs.io/en/latest/usage.html) for all options.\n\n## Contributors\n\n- @RaphaelRobidas: xtb, Gaussian, ORCA and Pysisyphus support\n- @zarkoivkovicc: NWChem support and Counterpoise calculation in Gaussian\n- @lauragranmar: Basic Psi4 support\n- @berquist: Basic QChem support\n\n## Contributing\n\nWe welcome all contributions to the project. This includes:\n\n- Support for new packages (even if rudimentary)\n- Support for new features of supported packages\n- Correction or improvement of static data (like DFT functionals or basis sets)\n\nPlanned tasks are listed in the [roadmap](https://github.com/orgs/cyllab/projects/1/views/1). 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.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcyllab%2Fccinput","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcyllab%2Fccinput","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcyllab%2Fccinput/lists"}