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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) #517

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Merged
RagnarB83 merged 22 commits into from
Aug 31, 2026
Merged

Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) #517

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5da2583
xtb-gradient grab bugfix: failed for larger systems, now fixed
RagnarB83 Aug 8, 2026
df32a2a
fix: stop PySCF runs before using unconverged states
wuls968 Aug 11, 2026
97aa09a
Merge pull request #515 from wuls968/fix/pyscf-scf-convergence-check
RagnarB83 Aug 18, 2026
1ead87a
cp2k interface update for cp2k 2026.2: fix for xtb-tblite calculations
RagnarB83 Aug 19, 2026
7d3daf4
Merge branch 'NEW' of https://github.com/RagnarB83/ash into NEW
RagnarB83 Aug 19, 2026
22e55b7
WrapTheory: basic support for PBC (untested)
RagnarB83 Aug 20, 2026
6b8bfb5
fix
RagnarB83 Aug 20, 2026
0025515
CP2K: Skala Gauxc option
RagnarB83 Aug 24, 2026
31ca241
cp2k: fix for nonperiodic calcs
RagnarB83 Aug 24, 2026
bef0a98
cp2k: skala gauxc fix
RagnarB83 Aug 24, 2026
e0c4df3
fx
RagnarB83 Aug 24, 2026
49872a7
cp2k: fix for nonperiodic calculations (was broken)
RagnarB83 Aug 24, 2026
9da4323
fix
RagnarB83 Aug 24, 2026
fee0452
localized_orbital_analysis function
RagnarB83 Aug 26, 2026
33dfdba
added tm ox assignment to localized_orbital analysis
RagnarB83 Aug 26, 2026
716f1c8
ox state changes
RagnarB83 Aug 26, 2026
869c91f
linter fix
RagnarB83 Aug 26, 2026
c04d349
cp2k: fix for skala gauxc addition
RagnarB83 Aug 26, 2026
b0c09ed
fix
RagnarB83 Aug 26, 2026
f09a0cd
gcp: debug printing
RagnarB83 Aug 26, 2026
3787806
gcp-interface: accounting for different behaviour of gcp-correction (…
RagnarB83 Aug 26, 2026
072801b
grab_gradient turbomole routine now less sensitive to encoding issues
RagnarB83 Aug 26, 2026
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2 changes: 1 addition & 1 deletion ash/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -72,7 +72,7 @@
from .functions.functions_elstructure import read_cube, write_cube, write_cube_diff, diffdens_tool, create_cubefile_from_orbfile, diffdens_of_cubefiles, \
NOCV_density_ORCA, difference_density_ORCA, NOCV_Multiwfn,write_cube_sum,write_cube_product,create_density_from_orb, make_molden_file, \
diagonalize_DM_AO, diagonalize_DM, DM_AO_to_MO, DM_AO_to_MO, DM_MO_to_AO, select_space_from_occupations,select_indices_from_occupations, ASH_write_integralfile, \
density_sensitivity_metric
density_sensitivity_metric, localized_orbital_analysis

#multiwfn interface
import ash.interfaces.interface_multiwfn
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