diff --git a/docker/environment.yaml b/docker/environment.yaml new file mode 100644 index 0000000..8726607 --- /dev/null +++ b/docker/environment.yaml @@ -0,0 +1,14 @@ +name: p4env +channels: + - conda-forge + - nodefaults +dependencies: + - python=3.8 # if edit, also edit https://github.com/psi4/psi4meta/blob/master/.github/workflows/Docker.yml#L126 + - psi4 + - conda-forge/label/libint_dev::libint + + - pytest-xdist + - dftd3-python + - dftd4-python + - toml + - gcp-correction