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[pypi release] Release 0.8 + README update
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q-posev authored Dec 2, 2024
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Expand Up @@ -12,7 +12,9 @@ Set of tools for TREXIO files.
- numpy (>=1.17.3)
- resultsFile [for GAMESS/GAU$$IAN conversion]
- docopt [for CLI]
- pyscf [only if you use the pyscf->trexio converter]
- pyscf [only if you use the pyscf->trexio converter]

**Deprecation note:** the pyscf--->trexio converter in this repository is no longer maintained. Please install the [pyscf-forge](https://github.com/pyscf/pyscf-forge) plugin for the latest and the most complete pyscf<--->trexio interface (including multi-reference wave function I/O).


## Installation
Expand All @@ -23,16 +25,7 @@ Set of tools for TREXIO files.

### 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 .`
`pip install git+https://github.com/TREX-CoE/trexio_tools`


## Instructions for users
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