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Pull requests: pyscf/pyscf

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Pull requests list

Add support for the new "from_cpu" API in GPU4PySCF
#3033 opened Nov 5, 2025 by sunqm Loading…
validate occupancy assignment
#3025 opened Oct 30, 2025 by sunqm Loading…
Density fitting implementation for the NEVPT2
#3024 opened Oct 27, 2025 by JangidBhavnesh Loading…
3
Fix segfault in tests
#3020 opened Oct 22, 2025 by susilehtola Loading…
1
1
Reduced memory usage for pbc RSGDF (fix #2973)
#3016 opened Oct 21, 2025 by sunqm Loading…
Velocity gauge integrals and oscillator strengths for TDSCF using GTH basis sets
#3007 opened Oct 17, 2025 by chillenb Loading…
5
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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