# TREXIO tools
[](https://badge.fury.io/py/trexio-tools)
Set of tools for TREXIO files.
## Requirements
- python3 (>=3.6)
- trexio (>=1.0.0) [Python API]
- numpy (>=1.17.3)
- resultsFile [for GAMESS/GAU$$IAN conversion]
- docopt [for CLI]
- pyscf [only if you use the pyscf->trexio converter]
## Installation
### Installation via PyPI, periodically updated
`pip install trexio-tools`
### Installation from source code
1. Clone the repository
- `git clone https://github.com/TREX-CoE/trexio_tools.git`
2. Create an isolated virtual environment, for example using
- `python3 -m venv trexio_tools`
3. Activate the previously created environment, for example using
- `source trexio_tools/bin/activate`
4. Install the Python packages that are required for `trexio-tools` to work
- `pip install -r requirements.txt`
5. Install `trexio-tools` via `pip` (also works in `--editable` mode)
- `pip install .`
## Instructions for users
After installation, `trexio-tools` provides an entry point, which can be accessed via CLI:
`trexio --help`
This will list all currently supported command line arguments. For example,
`trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_cas.hdf5`
converts data from the `GAMESS_CAS.log` output file of the GAMESS code
(note also `-t gamess` argument) into the TREXIO file called `trexio_cas.hdf5`
using `-b hdf5` back end of TREXIO.
and,
`trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca.hdf5`
Note that since ORCA AOs and MOs are in spherical coordinates, one needs to convert
these to cartesian to be able to use `trexio` functions.
`trexio convert-to -t cartesian -o trexio_orca_cart.hdf5 trexio_orca.hdf5`
converts data from the `h2o.json` output file of the ORCA code
into the TREXIO file called `trexio_orca.hdf5` using `-b hdf5` back end of TREXIO
followed by converting the spherical AOs and MOs to cartesian coordinates.
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"description": "# TREXIO tools\n\n[](https://badge.fury.io/py/trexio-tools)\n\nSet of tools for TREXIO files.\n\n\n## Requirements\n\n- python3 (>=3.6)\n- trexio (>=1.0.0) [Python API]\n- numpy (>=1.17.3)\n- resultsFile [for GAMESS/GAU$$IAN conversion]\n- docopt [for CLI]\n- pyscf [only if you use the pyscf->trexio converter]\n\n\n## Installation\n\n### Installation via PyPI, periodically updated\n\n`pip install trexio-tools` \n\n### Installation from source code\n\n1. Clone the repository\n- `git clone https://github.com/TREX-CoE/trexio_tools.git`\n2. Create an isolated virtual environment, for example using\n- `python3 -m venv trexio_tools`\n3. Activate the previously created environment, for example using\n- `source trexio_tools/bin/activate`\n4. Install the Python packages that are required for `trexio-tools` to work\n- `pip install -r requirements.txt`\n5. Install `trexio-tools` via `pip` (also works in `--editable` mode)\n- `pip install .` \n\n\n## Instructions for users\n\nAfter installation, `trexio-tools` provides an entry point, which can be accessed via CLI:\n\n`trexio --help`\n\nThis will list all currently supported command line arguments. For example,\n\n`trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_cas.hdf5`\n\nconverts data from the `GAMESS_CAS.log` output file of the GAMESS code\n(note also `-t gamess` argument) into the TREXIO file called `trexio_cas.hdf5`\nusing `-b hdf5` back end of TREXIO. \n\nand,\n\n`trexio convert-from -t orca -i data/h2o.json -b hdf5 trexio_orca.hdf5`\n\nNote that since ORCA AOs and MOs are in spherical coordinates, one needs to convert\nthese to cartesian to be able to use `trexio` functions.\n\n`trexio convert-to -t cartesian -o trexio_orca_cart.hdf5 trexio_orca.hdf5`\n\nconverts data from the `h2o.json` output file of the ORCA code\ninto the TREXIO file called `trexio_orca.hdf5` using `-b hdf5` back end of TREXIO\nfollowed by converting the spherical AOs and MOs to cartesian coordinates.\n\n",
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