GrupEstructuraElectronicaSimetria / cosymlib / 78

Builds Branch Commit Type Ran Committer Via Coverage
78 development_efrem fixed some output realted problems in print_minimum_distortion_path_shape method of Cosymlib class added electronic symmetry axes information to cosymlib methods changed resized distances to 1.0 A push efrembernuz travis-ci pending completion   set done
223 development_efrem fixed some output realted problems in print_minimum_distortion_path_shape method of Cosymlib class added electronic symmetry axes information to cosymlib methods changed resized distances to 1.0 A push efrembernuz travis-ci-com pending completion   set done
77 development_efrem electronic structure class now needs basis and mo_coefficients instead of beeing optional, also alpha/beta electrons arguments are now the occupations Fixed fhck and molden reading methods to adapt to the new changes fixed some errors in the molde... push efrembernuz travis-ci pending completion   set done
222 development_efrem electronic structure class now needs basis and mo_coefficients instead of beeing optional, also alpha/beta electrons arguments are now the occupations Fixed fhck and molden reading methods to adapt to the new changes fixed some errors in the molde... push efrembernuz travis-ci-com pending completion   set done
76 development_efrem added deepcopy method and set_name method in molecule object updated charge and multiplicity recalculation after occupancy change shape reference xyz now is called (M)Ln_refs.xyz push efrembernuz travis-ci pending completion   set done
221 development_efrem added deepcopy method and set_name method in molecule object updated charge and multiplicity recalculation after occupancy change shape reference xyz now is called (M)Ln_refs.xyz push efrembernuz travis-ci-com pending completion   set done
75 development_efrem added two commands which does not need an input file push efrembernuz travis-ci pending completion   set done
220 development_efrem added two commands which does not need an input file push efrembernuz travis-ci-com pending completion   set done
74 development_efrem reference structures now are always stored in a (M)Ln.xyz file When asking for the near reference (-shp_s or -s) via scripts the structures are stored in a file called "input_file"_near.xyz chenged a function name push efrembernuz travis-ci pending completion   set done
219 development_efrem reference structures now are always stored in a (M)Ln.xyz file When asking for the near reference (-shp_s or -s) via scripts the structures are stored in a file called "input_file"_near.xyz chenged a function name push efrembernuz travis-ci-com pending completion   set done
218 development_abel Added exception for incorrect shape label push abelcarreras travis-ci-com pending completion   set done
73 development_abel Added exception for incorrect shape label push abelcarreras travis-ci pending completion   set done
72 master Added exception for incorrect shape label push abelcarreras travis-ci pending completion   set done
217 master Added exception for incorrect shape label push abelcarreras travis-ci-com pending completion   set done
71 master Merge remote-tracking branch 'origin/master' # Conflicts: # cosymlib/shape/tools.py push abelcarreras travis-ci pending completion   set done