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Added auxialliary codes that help Psi4 #33

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Merged
merged 2 commits into from
May 23, 2024
Merged

Added auxialliary codes that help Psi4 #33

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0b095a7
Added helper codes for dispersion, etc.
paulsaxe May 23, 2024
b6f9b43
Added helper codes for dispersion, etc.
paulsaxe May 23, 2024
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4 changes: 4 additions & 0 deletions HISTORY.rst
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=======
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.
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12 changes: 9 additions & 3 deletions psi4_step/data/seamm-psi4.yml
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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
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