adc-connect / adcc / 13630814717

74%

Build Type

push

github

Committed by web-flow

Commit Message

Refactor tests (#189)

* * First iteration of Q-Chem input/savedir generator.

* basis sets are now exported as Q-Chem/Gaussian-formatted strings in pyscf hfdata
dumps and used in generated Q-Chem input files.

* * Fixed basis export which could miss functions in some cases.
* Fixed multiplicity dump which was incorrect in original dump_pyscf script.

* * Export of additional molecular data.

* replace static_data by test_cases and port the existing generators

* first draft for qchem testdata generation

* works for a single calculation with a qchem-version file

* importer for excited state data

* add ground state import

* merge hfdata generators

* add ref cases to test_cases.py

* add dump functionality for qchem data

* draft for adcman mpdata generator

* mp generation seems to work

* draft for excited state data adcman generator

* Added ERI and AO dipole operator matrices to Q-Chem export.

* split eri and ao integral savedir export

* draft for adcc ground state dump

* draft for adcc excited states data dump

* draft for matrix testdata dump

* rename test_cases so pytest will be happy

* add spin flip for adcman and import only the n lowest states

* cache draft and adcc generator draft

* working adcman mp generator?

* adcman generator seems to work

* adcc generator seems to work

* test data cache access with filename

* move testcases and cache in the tests folder

* port a few adc matrix tests

* port the remaining AdcMatrix tests

* hfimport generator + amplitude test

* port projection test + add relevant cases to generators

* increase subspace size for adcman

* port reference state tests and dependencies

* port missing adcmatrix tests

* port direct_sum, einsum and misc tests

* port most backend tests + add even more testcases...

* functionality test + add systems in generators

* functionality xes + smoke test + more testcases...

* avoid duplicating data in testdata_cache

* port and fix guess test

* only load required d... (continued)

Run Details

1098 of 1780 branches covered (61.69%)

Branch coverage included in aggregate %.

33 of 69 new or added lines in 8 files covered. (47.83%)

31 existing lines in 9 files now uncovered.

7065 of 9300 relevant lines covered (75.97%)

222418.44 hits per line