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Pull requests: pyscf/pyscf

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Pull requests list

Gaussian charge model in QM/MM
#2975 opened Sep 19, 2025 by sunqm Loading…
Fix to_gpu interface for solvent modules
#2972 opened Sep 18, 2025 by sunqm Loading…
move state_average_mix to CASBase
#2968 opened Sep 17, 2025 by jeanwsr Loading…
Update ASE interface to support lattice relaxation
#2935 opened Aug 12, 2025 by sunqm • Draft
Stress tensor
#2934 opened Aug 12, 2025 by sunqm • Draft
Fix Cell.KRKS instantiation for symmetry adapted k-points
#2929 opened Aug 7, 2025 by sunqm Loading…
Analytical gradients for DFT+U methods
#2899 opened Jul 16, 2025 by sunqm Loading…
Update boys.py
#2497 opened Nov 4, 2024 by peggjt Loading…
1
Use the logger instead of stderr for warnings in the pbc modules
#2316 opened Jul 12, 2024 by william-dawson Loading…
9
fixing frozen for FNO
#2021 opened Jan 11, 2024 by hongzhouye • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld • Draft
4
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Loading…
8
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Loading…
1
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