diff --git a/README.md b/README.md index 7f84481..4d1c5eb 100644 --- a/README.md +++ b/README.md @@ -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: diff --git a/environment.yml b/environment.yml index a434486..49b2e60 100644 --- a/environment.yml +++ b/environment.yml @@ -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]"