trex2champ

Name	trex2champ JSON
Version	2.1.6 JSON
	download
home_page	https://github.com/neelravi/trex2champ
Summary	A package to convert trexio files into various text input files for CHAMP code.
upload_time	2023-05-15 11:24:10
maintainer
docs_url	None
author	Ravindra Shinde
requires_python
license
keywords	trexio quantum monte carlo champ converter
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            
# trex2champ

trex2champ is a tool which allows to read output files of quantum
chemistry codes (GAMESS and trexio files) and write input files for
CHAMP in V3.0 format.

## Installation

You can install  `trex2champ` from PyPI:

    pip install trex2champ

## Usage

You can use trex2champ by running the following command:

```bash
trex2champ \
	--trex 	"filename.trexio" \
	--backend	"HDF5" \
	--basis_prefix  "BFD-aug-cc-pVDZ" \
	--lcao \
	--ecp \
	--sym \
	--geom \
	--basis \
	--det
```

You may also use the `--help` flag to get more information about the available options:

```bash
trex2champ --help
```

## License

trex2champ is distributed under the terms of the MIT license.

## Issues

If you encounter any problems, please report them on the Github issue tracker.

## Author

Dr. Ravindra Shinde
r.l.shinde@utwente.nl




            

Raw data

            {
    "_id": null,
    "home_page": "https://github.com/neelravi/trex2champ",
    "name": "trex2champ",
    "maintainer": "",
    "docs_url": null,
    "requires_python": "",
    "maintainer_email": "",
    "keywords": "trexio quantum monte carlo champ converter",
    "author": "Ravindra Shinde",
    "author_email": "r.l.shinde@utwente.nl",
    "download_url": "https://files.pythonhosted.org/packages/8d/16/1751147adb37549279ef104a1c148c2d9adf0117f67df57377ffc524c82f/trex2champ-2.1.6.tar.gz",
    "platform": null,
    "description": "\n# trex2champ\n\ntrex2champ is a tool which allows to read output files of quantum\nchemistry codes (GAMESS and trexio files) and write input files for\nCHAMP in V3.0 format.\n\n## Installation\n\nYou can install  `trex2champ` from PyPI:\n\n    pip install trex2champ\n\n## Usage\n\nYou can use trex2champ by running the following command:\n\n```bash\ntrex2champ \\\n\t--trex \t\"filename.trexio\" \\\n\t--backend\t\"HDF5\" \\\n\t--basis_prefix  \"BFD-aug-cc-pVDZ\" \\\n\t--lcao \\\n\t--ecp \\\n\t--sym \\\n\t--geom \\\n\t--basis \\\n\t--det\n```\n\nYou may also use the `--help` flag to get more information about the available options:\n\n```bash\ntrex2champ --help\n```\n\n## License\n\ntrex2champ is distributed under the terms of the MIT license.\n\n## Issues\n\nIf you encounter any problems, please report them on the Github issue tracker.\n\n## Author\n\nDr. Ravindra Shinde\nr.l.shinde@utwente.nl\n\n\n\n",
    "bugtrack_url": null,
    "license": "",
    "summary": "A package to convert trexio files into various text input files for CHAMP code.",
    "version": "2.1.6",
    "project_urls": {
        "Homepage": "https://github.com/neelravi/trex2champ"
    },
    "split_keywords": [
        "trexio",
        "quantum",
        "monte",
        "carlo",
        "champ",
        "converter"
    ],
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "c7c541638e6dff518c061f70807a0a04f794b927c508873b3f2c85ab3cfcfe47",
                "md5": "a6976ce1deaa4b2a4011ab9f35d8d312",
                "sha256": "53ea398e9b32433427836a2abe64d6b0f9c9ca31ba59b022c4cd3c26426ee5ff"
            },
            "downloads": -1,
            "filename": "trex2champ-2.1.6-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "a6976ce1deaa4b2a4011ab9f35d8d312",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": null,
            "size": 2035,
            "upload_time": "2023-05-15T11:24:08",
            "upload_time_iso_8601": "2023-05-15T11:24:08.353218Z",
            "url": "https://files.pythonhosted.org/packages/c7/c5/41638e6dff518c061f70807a0a04f794b927c508873b3f2c85ab3cfcfe47/trex2champ-2.1.6-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "8d161751147adb37549279ef104a1c148c2d9adf0117f67df57377ffc524c82f",
                "md5": "cc8685d9981782714d449a397331acb6",
                "sha256": "f979e1d3f891e4dd3d65f2cbb0891bc557c3c794094e573a107de819382ae0cb"
            },
            "downloads": -1,
            "filename": "trex2champ-2.1.6.tar.gz",
            "has_sig": false,
            "md5_digest": "cc8685d9981782714d449a397331acb6",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 1940,
            "upload_time": "2023-05-15T11:24:10",
            "upload_time_iso_8601": "2023-05-15T11:24:10.499907Z",
            "url": "https://files.pythonhosted.org/packages/8d/16/1751147adb37549279ef104a1c148c2d9adf0117f67df57377ffc524c82f/trex2champ-2.1.6.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2023-05-15 11:24:10",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "neelravi",
    "github_project": "trex2champ",
    "travis_ci": false,
    "coveralls": false,
    "github_actions": false,
    "lcname": "trex2champ"
}