This repository was archived by the owner on Oct 10, 2025. It is now read-only.

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This repository was archived by the owner on Oct 10, 2025. It is now read-only.

Issues

Simplify loop structure for computing properties on grids
theochem/cgbasis#39 · opened on Jan 29, 2019 · 0.2 release
Discard everything except evaluation of functions on grids.
theochem/cgbasis#38 · opened on Jan 29, 2019 · 0.2 release
Rename to cgbasis
theochem/cgbasis#37 · opened on Jan 29, 2019 · 0.2 release
Access integral by shell, index
theochem/cgbasis#35 · opened on Nov 15, 2018
1
Add property access by index, not just by shell
theochem/cgbasis#34 · opened on Nov 15, 2018
Only use C++ for interfacing with Libint
theochem/cgbasis#33 · opened on Nov 15, 2018
3
Rewrite Unit tests in C++
theochem/cgbasis#32 · opened on Nov 15, 2018 · 0.2 release
Building gbasis Fails
theochem/cgbasis#25 · opened on Sep 19, 2018
4
Travis packs the cache every time a release is made.
theochem/cgbasis#24 · opened on Sep 15, 2018 · 0.2 release
Data for tests can be simplified
theochem/cgbasis#11 · opened on Aug 18, 2017 · 0.2 release
Basic website
theochem/cgbasis#8 · opened on Aug 18, 2017
check_delta should be replaced by derivcheck
theochem/cgbasis#7 · opened on Aug 18, 2017 · 0.2 release
The unit tests use large data files, which is not really needed
theochem/cgbasis#6 · opened on Aug 18, 2017 · 0.2 release
1
API improvement: looping over indexes is too complicated when computing integrals
theochem/cgbasis#5 · opened on Aug 18, 2017 · 0.2 release
API improvement: easily compute integrals for one shell
theochem/cgbasis#4 · opened on Aug 18, 2017
API improvement: different molecular basis sets for different indexes of one operator
theochem/cgbasis#3 · opened on Aug 18, 2017
Change ordering of basis functions within shells
theochem/cgbasis#2 · opened on Aug 18, 2017 · 0.2 release
API Changes
theochem/cgbasis#1 · opened on Aug 14, 2017 · 0.2 release