diff --git a/HISTORY.rst b/HISTORY.rst index 57cfcfb..2e328b5 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,10 @@ ======= History ======= +2024.5.23.3 -- Added auxialliary codes that help Psi4 + * Psi4 uses codes like DFTD4 and DFTD4 for parts of e.g. dispersion + calculations. This release adds them to the Conda install SEAMM uses for Psi4. + 2024.5.23.2 -- Bugfix: incorrect name for gradients * There was a typo in the name for the gradients, such that they could not be output to Results.json. diff --git a/psi4_step/data/seamm-psi4.yml b/psi4_step/data/seamm-psi4.yml index ce0b0ce..adede56 100644 --- a/psi4_step/data/seamm-psi4.yml +++ b/psi4_step/data/seamm-psi4.yml @@ -1,10 +1,16 @@ name: seamm-psi4 channels: - conda-forge - - conda-forge/label/libint_dev dependencies: - python - # Executables, etc. - - geometric - psi4 + + # Optional packages + - basis_set_exchange + - dftd3-python>=1.0 + - dftd4-python + - gcp-correction + - geometric + - pymdi + - toml # req'd with dftd4-python