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Add Psi4 #63

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Add Psi4 #63

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bc02897
Add Psi4
mattwthompson Mar 11, 2024
0a313cc
Try keeping Psi4 in
mattwthompson Mar 11, 2024
2a8cd4a
Use 1.9.0
mattwthompson Mar 11, 2024
5ec43bb
Try a different Psi4 version
mattwthompson Mar 13, 2024
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6 changes: 5 additions & 1 deletion .github/workflows/stack.yaml
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Expand Up @@ -70,7 +70,11 @@ jobs:

- name: Install GROMACS & NAGL if using x86
if: matrix.os != 'macos-14'
run: micromamba install openff-nagl "gromacs =2023.3=nompi_*_103" -c conda-forge --yes
run: |
# this uninstalls Psi4 for some reason (MLK?)
micromamba install openff-nagl "gromacs =2023.3=nompi_*_103" -c conda-forge --yes

micromamba install "psi4=1.9.0" -c conda-forge --yes

- name: Make oe_license.txt file from GH org secret "OE_LICENSE"
env:
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1 change: 1 addition & 0 deletions devtools/conda-envs/full.yaml
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Expand Up @@ -29,6 +29,7 @@ dependencies:
- qcengine
- xtb-python
- geometric =1
- psi4 =1.9.0

- pip:
- git+https://github.com/openforcefield/openff-toolkit.git@main
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