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Merged
galjos merged 1 commit into from
Jul 6, 2026
Merged

Add the xTB backends to environment.yml #72

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5 changes: 4 additions & 1 deletion README.md
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Expand Up @@ -27,13 +27,16 @@ For development and tests:
python -m pip install -e ".[test,lint]"
```

For a Conda-based development environment with DFTB+ included:
For a Conda-based development environment with all calculation backends
(DFTB+, `modes`, xtb, tblite) included:

```bash
conda env create -f environment.yml
conda activate thermoscreening
```

Then `thermo doctor` should report every backend as found.

## DFTB+ Setup

DFTB+ calculations require two external pieces:
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5 changes: 4 additions & 1 deletion environment.yml
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Expand Up @@ -3,7 +3,10 @@ channels:
- conda-forge
dependencies:
- python>=3.12
- dftbplus
# calculation backends (compiled programs; pip cannot install these)
- dftbplus # DFTB+ engine: provides `dftb+` and `modes`
- xtb # native xtb binary, for `--engine xtb-cli`
- tblite-python # GFN-xTB via tblite, for `--engine xtb`
- pip
- pip:
- "-e .[test,lint]"
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