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github.com/psi4/psi4
Updated 4d ago
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Recent commits
Add workflow to manage PR labels via comments (#3508)
Lori A. Burns
4 days ago
1ea3b95
Drop Python 3.10 (#3603)
Lori A. Burns
6 days ago
ccd87a6
QCSchema: serialize symmetry-blocked qcvars per irrep (#3593)
Benjamin Pritchard
7 days ago
91dc301
Record which module filled which role on the Wavefunction (#3541)
Lori A. Burns
last week
944e969
check add-on running (#3461)
Lori A. Burns
last week
773c1f9
Add safe handing of max filename length (#3588)
Jennifer A Clark
2 weeks ago
90ff984
export Matrix::swap_columns and Matrix::sort_cols to Python (#3562)
Konstantin Komarov
2 weeks ago
ee6bff7
cutting edge QCFractal (#3575)
Lori A. Burns
2 weeks ago
f67d6ea
cc: replace malloc'd C-string arrays with owning std::string containers (#3537)
Susi Lehtola
2 weeks ago
2524529
SIMINT: fall back to Libint2 for derivatives and range-separated integrals (#3583)
Susi Lehtola
2 weeks ago
13c7cd0