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History for python/pyabacus - pplab/abacus-develop · GitHub

Commits

History for

Commits on Jul 26, 2025

Fix: Numerical error in pyabacus. (#6414)
ErjieWu
authored
2fcc64e

Commits on Jul 5, 2025

[Refactor] Move module_parameter to source_io. Reorganize source_lcao (#6358)
Critsium-xy
authored
c873197

Commits on Jun 25, 2025

[Refactor] Rename module_elecstate and module_psi and module_hamilt_pw (#6334)
Critsium-xy
authored
3e3f708

Commits on Jun 21, 2025

[Refactor] Rename module_basis to source_basis || module_cell to source_cell (#6319)

Critsium-xy
and
mohanchen
authored
7f417b2

Commits on Jun 19, 2025

[Refactor] Rename module_base to source_base (#6311)
Critsium-xy
authored
abcb9f2

Commits on Jun 18, 2025

[Refactor] Rename module_hsolver to source_hsolver (#6305)
Critsium-xy
authored
9efc3e9

Commits on Jun 12, 2025

Refactor: replace ENABLE_DEEPKS & ENABLE_MLKEDF with ENABLE_MLALGO (#6271)

authored
7155c3f

Commits on Mar 19, 2025

Refactor: math_kernel_op (#6020)
Qianruipku
authored
0c9b227

Commits on Jan 20, 2025

Feature: add para_gemm to do parallel matrix multiply (#5870)
Qianruipku
authored
0098171

Commits on Jan 18, 2025

[Refactor] Remove all ctx parameters in memory operators (#5862)

Critsium-xy
and
pre-commit-ci-lite[bot]
authored
60b40bf

Commits on Jan 6, 2025

feature: parallel solve subspace diagonalization in dav_subspace (#5549)

pxlxingliang
and
pre-commit-ci-lite[bot]
authored
eb19348

Commits on Dec 11, 2024

Refactor: add smooth threshold support for cg method (#5713)
haozhihan
authored
4b88ee8
Feature: DFT+U for noncollinear spin calculation with PW base (#5703)

dyzheng
and
dyzheng
authored
c9c0189

Commits on Dec 10, 2024

Refactor: add smooth threshold support for `david` method (#5697)
haozhihan
authored
fd3a6d8

Commits on Nov 7, 2024

Feature：Now sDFT support GPU (#5423)
Qianruipku
authored
7da86cd

Commits on Nov 4, 2024

Feature: Add `CG` algorithm to `pyabacus.hsolver` (#5398)
a1henu
authored
5f9a1c6

Commits on Oct 25, 2024

Refactor: Organize code structure to improve maintainability in pyabacus (#5346)
a1henu
authored
729059f

Commits on Oct 24, 2024

Feature: Add Cell for pyabacus (#5247)
jieli-matrix
authored
1b3f76e

Commits on Oct 16, 2024

Feature: update new version of dav_subspace with higher performance (#5199)

authored
a5c35d9

Commits on Oct 10, 2024

Change wrapper `spsi_func` in hsolver-dav (#5205)

Cstandardlib
and
pre-commit-ci-lite[bot]
authored
5329628

Commits on Oct 5, 2024

Refactor hpsi_func in hsolver (#5202)

Cstandardlib
and
pre-commit-ci-lite[bot]
authored
72b1d7c

Commits on Sep 26, 2024

Fix: Update function calls in `pyabacus` to align with new function signature in `hpsi_func` (#5176)
a1henu
authored
3b2e5ad

Commits on Sep 17, 2024

Feature: Add `davidson` function to `pyabacus` (#5112)
a1henu
authored
a29afee

Commits on Aug 16, 2024

Feature: Add diago_dav_subspace module to pyabacus (#4883)
a1henu
authored
d0b25ea

Commits on Jul 18, 2024

Fix: replace part of GlobalV::var by parameter (#4706)

authored
b191c10

Commits on Jul 12, 2024

fix MKL problem in pyabacus example ex_s_rotate.py (#4669)
maki49
authored
e7a76bd

Commits on Jul 11, 2024

fix MKL in pyabacus compile according to the newest fix (#4656)
maki49
authored
edc877f

Commits on May 20, 2024

Refactor: refactor `psi::memory` namespace and add `module_device` in `module_base` (#4141)

haozhihan
and
denghuilu
authored
a97f9fd

Commits on Mar 21, 2024

Bug: Fix Intel compile warnings (#3756)
jieli-matrix
authored
bdee87e

Commits on Mar 20, 2024

Test: add pyabacus CI test (#3750)

jieli-matrix
and
caic99
authored
98ea5ca

Commits on Mar 19, 2024

fix intel undefined error (#3742)
jieli-matrix
authored
412d09a
Bug: fix undefined symbol in pyabacus (#3740)
jieli-matrix
authored
1cc66cf

Commits on Mar 17, 2024

Feature: Visualize numerical orbital in pyabacus (#3726)
jieli-matrix
authored
c64fc6c

Commits on Mar 15, 2024

Feature: Pythonization of NumericalRadial (#3712)
jieli-matrix
authored
50be94d

Commits on Mar 12, 2024

Docs: Add docs for pyabacus (#3697)
jieli-matrix
authored
3d2f306

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