Create environment.yaml

psi4 · Oct 7, 2023 · 265bc1c · 265bc1c
1 parent 5ba0d2b
commit 265bc1c
Showing 1 changed file with 14 additions and 0 deletions.
diff --git a/docker/environment.yaml b/docker/environment.yaml
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+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