source: tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat

Candidate_v1.6.1
Last change on this file was 16c6f7, checked in by Frederik Heber <heber@…>, 8 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

  • TESTS: added way how to create .dat files for all fitting regression tests.
  • TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
  • TESTFIX: needed to slightly modify fitted potential values and charges.
  • Property mode set to 100644
File size: 139.7 KB
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