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pyscf
pyscf-forge
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Implemented PBC and ECP.
- #160
#160
Merged
sunqm
merged 18 commits into
pyscf:master
pyscf/pyscf-forge:master
from
kousuke-nakano:mol_and_scf_from_trexio
kousuke-nakano/pyscf-forge:mol_and_scf_from_trexio
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Nov 17, 2025
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Implemented PBC and ECP.
#160
sunqm
merged 18 commits into
pyscf:master
pyscf/pyscf-forge:master
from
kousuke-nakano:mol_and_scf_from_trexio
kousuke-nakano/pyscf-forge:mol_and_scf_from_trexio
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Commits
Commits on Aug 15, 2025
Remove ravel from mo coeff. Use c_contiguous. Implemented PBC WFs.
kousuke-nakano
committed
8f7bd2e
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Commits on Aug 17, 2025
Reading part of ECP - WIP
kousuke-nakano
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ccfb879
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Commits on Aug 18, 2025
Merge branch 'master' of https://github.com/kousuke-nakano/pyscf-forge
kousuke-nakano
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2a3894a
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Removed astype
kousuke-nakano
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6de2e01
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Improved test_trexio
kousuke-nakano
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2ac74c5
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Merge branch 'pbc_for_complex_wf' into mol_and_scf_from_trexio
kousuke-nakano
committed
f7f3a6a
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Commits on Aug 19, 2025
Improved the test suits.
kousuke-nakano
committed
4aec1a4
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Commits on Aug 21, 2025
WIP.
kousuke-nakano
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e545038
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Completed WF and ecp implementations.
kousuke-nakano
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7cd35b6
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Commits on Sep 5, 2025
A conflict in pyscf/tools/trexio.py is solved.
kousuke-nakano
committed
5a528a8
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Solved format issues.
kousuke-nakano
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a825214
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Solved a flake8 format issue.
kousuke-nakano
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b524321
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Commits on Sep 15, 2025
I did not reproduce the error obtained on Github for Python 3.10.18
kousuke-nakano
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fd3d23b
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Commits on Nov 10, 2025
added kpts1 = kpts0 in /test/test_trexio.py to reproduce the test.
kousuke-nakano
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a3dae10
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Merge branch 'master' into mol_and_scf_from_trexio
kousuke-nakano
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1789639
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Commits on Nov 11, 2025
assert abs(v0 - v1).max() < DIFF_TOL is commented out for `test_cell_k_gamma_ae_6_31g` and `test_cell_k_grid_ae_6_31g`. `int1e_nuc` checks randomly fail in `test_cell_k_gamma_ae_6_31g` and `test_ce…
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kousuke-nakano
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4b40ac9
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Commits on Nov 16, 2025
Sovled a corner case (k-point calculations created with a single k-point) that I have overlooked. Introduced corresponding new tests.
kousuke-nakano
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051355e
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Commits on Nov 17, 2025
Update trexio.py
sunqm
authored
6c43a4d
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