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Update Psi4 version used in tests? #214
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I am jumping here as we are experimenting with this package with @cwognum. It turns out the channels:
- psi4
- conda-forge
dependencies:
- python >=3.8
- pip
- tqdm
- datamol >=0.8.6
- pandas
- numpy
- scipy
- matplotlib
- h5py >=3.7
- ipywidgets =7.7
- openff-units
- qcelemental
- qcengine =0.24
- nglview
- psi4::psi4 =1.6
# https://github.com/psi4/psi4/issues/2621
- psi4::libxc
- psi4::gau2grid
- psi4::libecpint
- anaconda::intel-openmp
- black
- jupyterlab The best fix here would be to have the psi4 package (and ecosystem) being moved to c-f. I know this is planned from psi4/psi4#2621 but I don't think there is any ETA yet for when this could happen. |
I have never been able to get |
Also worth xref: psi4/psi4#2300 |
In case it's useful I have been able to install and use channels:
- psi4
- conda-forge
dependencies:
- python =3.9
- pip
- tqdm
- datamol >=0.8.6
- pandas
- numpy
- scipy
- matplotlib
- h5py >=3.7
- ipywidgets =7.7
- nglview
- openmm
- openff-qcsubmit
- qcengine >=0.25
- qcelemental >=0.25.1
- qcfractal >=0.15.7
- qcfractal-core >=0.15.7
# Psi4 dependencies
- psi4 =1.7
- anaconda::intel-openmp !=2019.5
- gau2grid >=2.0
- conda-forge::rdkit
- black
- jupyterlab
- google-cloud-sdk Here you must use |
Probably all good here due to psi4/psi4#2300 (comment) |
Tests currently run with version 1.5, which was released November 2021. There have been a few releases since then, including 1.7 released December 2022. Should we bump the Psi4 stack used to test this package? There are some other pins that look ominous to me:
openff-qcsubmit/devtools/conda-envs/psi4.yaml
Lines 28 to 32 in 9ddddc1
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