Bump to v1.1 by robashaw · Pull Request #79 · robashaw/libecpint

Add clang-format config and workflow

robashaw

committed

300193e

Reformatted to comply with Google style using clang-format. WARNING: many files will appear completely different, but only the format has changed

robashaw

committed

a61646f

Pin the clang-format version

robashaw

committed

170296b

Change memory access for Bessel function private arrays, gives ~5% performance improvement with no numeric/functional change

robashaw

committed

0cc6c29

Add scratch arrays to avoid reallocating memory every time a Bessel function is calculated

robashaw

committed

da62e90

Add shell screening to center B in api::compute_integrals; no performance improvement for close atoms, but no slowdown either, theoretically helpful for distant atoms/larger molecules

robashaw

committed

f80677e

Move w1_contr and w2_contr out of inner loops in qgen; ~3% speedup in integrals, ~7% in derivatives

robashaw

committed

84ea5f8

Add a larger scaling test for profiling how screening handles larger systems

robashaw

committed

89e19fe

Screen on product of shells in compute_integral; significant scaling improvement for larger molecules (roughly cubic down to quadratic)

robashaw

committed

ec993c4

Expose screening tolerances in the ECPIntegralFactory, propagate shell screening to 1st/2nd derivs now that it is confirmed to work on bare integrals

robashaw

committed

ad0743c

Radial pair screening, improves large-molecule scaling, no numeric difference

robashaw

committed

34fd190

Fix readthedocs build

robashaw

committed

0951a1d

Bump version to 1.1, add notes to README

robashaw

committed

4fbba46

Update docs to reflect v1.1 changes

robashaw

committed

abf6b3a

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Bump to v1.1 - #79

Bump to v1.1#79
robashaw wants to merge 18 commits into
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bump-to-v1.1

Commits on Jun 20, 2026

Add clang-format config and workflow

Reformatted to comply with Google style using clang-format. WARNING: many files will appear completely different, but only the format has changed

Pin the clang-format version

Change memory access for Bessel function private arrays, gives ~5% performance improvement with no numeric/functional change

Add scratch arrays to avoid reallocating memory every time a Bessel function is calculated

Add shell screening to center B in api::compute_integrals; no performance improvement for close atoms, but no slowdown either, theoretically helpful for distant atoms/larger molecules

Move w1_contr and w2_contr out of inner loops in qgen; ~3% speedup in integrals, ~7% in derivatives

Add a larger scaling test for profiling how screening handles larger systems

Screen on product of shells in compute_integral; significant scaling improvement for larger molecules (roughly cubic down to quadratic)

Expose screening tolerances in the ECPIntegralFactory, propagate shell screening to 1st/2nd derivs now that it is confirmed to work on bare integrals

Radial pair screening, improves large-molecule scaling, no numeric difference

Fix readthedocs build

Bump version to 1.1, add notes to README

Update docs to reflect v1.1 changes

Commits on Jun 21, 2026

Remove autogenerated Sphinx API docs from tracking

Apply clang-format to tests; WARNING: this looks like all the test files have changed, but it is just reformatting

Remove doxygen autogen docs from git tracking

Add note to README and docs about existence of pylibecpint