diff --git a/.gitignore b/.gitignore index acd3245..6c5d52f 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,2 @@ /mopac-22.0.1.tar.gz +/mopac-22.0.2.tar.gz diff --git a/mopac-22.0.1-python.patch b/mopac-22.0.1-python.patch deleted file mode 100644 index 5b80530..0000000 --- a/mopac-22.0.1-python.patch +++ /dev/null @@ -1,686 +0,0 @@ -diff -up mopac-22.0.1/CMakeLists.txt.python mopac-22.0.1/CMakeLists.txt ---- mopac-22.0.1/CMakeLists.txt.python 2022-05-17 15:34:53.562777112 -0400 -+++ mopac-22.0.1/CMakeLists.txt 2022-06-09 15:55:08.901950994 -0400 -@@ -193,8 +193,12 @@ if(GPU) - endif() - - # Add tests --enable_testing() --add_subdirectory(tests) -+option(TESTS "Build tests" ON) -+if(TESTS) -+ find_package (Python COMPONENTS Interpreter) -+ enable_testing() -+ add_subdirectory(tests) -+endif() - - # CPack options - set(CPACK_PACKAGE_NAME "mopac") -diff -up mopac-22.0.1/tests/CMakeLists.txt.python mopac-22.0.1/tests/CMakeLists.txt ---- mopac-22.0.1/tests/CMakeLists.txt.python 2022-05-17 14:05:47.000000000 -0400 -+++ mopac-22.0.1/tests/CMakeLists.txt 2022-06-09 15:55:36.517974414 -0400 -@@ -18,155 +18,155 @@ - - add_subdirectory(keywords) - --add_test(NAME port COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME port COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - port.mop port.parameters try.txt aa.txt mol.in SETUP) - --add_test(NAME crambin COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME crambin COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Crambin_1SCF.mop Crambin_1SCF.den) - --add_test(NAME mozyme COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME mozyme COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - test_Lewis_for_Proteins.mop) - --add_test(NAME xeno COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME xeno COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Test_XENO.mop) - --add_test(NAME hetero_group COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME hetero_group COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Test_Hetero_group.mop) - --add_test(NAME convert_edited_pdb COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME convert_edited_pdb COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - convert_an_edited_PDB_file.mop) - --add_test(NAME convert_unedited_pdb COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME convert_unedited_pdb COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - convert_an_un-edited_PDB_file.mop) - --add_test(NAME ters_preserved COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME ters_preserved COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Check_that_TERs_are_preserved.mop Check_TERs.pdb) - --add_test(NAME compare_proteins COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME compare_proteins COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_two_protein_structures.mop Structure-1.txt Structure-2.txt) - --add_test(NAME pdb1cbn COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb1cbn COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - PDB1CBN.ent) - --add_test(NAME pdb1ejg COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb1ejg COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - PDB1EJG.ent) - --add_test(NAME pdb_compare COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_1EJG_and_1CBN.mop PDB1CBN.ent PDB1EJG.ent) - --add_test(NAME pdb_compare2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_Bacteriorhodopsin_1AP9_and_2AT9.mop Bacteriorhodopsin_1AP9.ent Bacteriorhodopsin_2AT9.ent) - --add_test(NAME pdb_compare3 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare3 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_Bacteriorhodopsin_1AP9_and_1C3W.mop Bacteriorhodopsin_1AP9.ent Bacteriorhodopsin_1C3W.ent) - --add_test(NAME pdb_compare4 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare4 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_Bacteriorhodopsin_1AP9_and_1BRX.mop Bacteriorhodopsin_1AP9.ent Bacteriorhodopsin_1BRX.ent) - --add_test(NAME pdb_compare5 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare5 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_Bacteriorhodopsin_1AP9_and_1BRR.mop Bacteriorhodopsin_1AP9.ent Bacteriorhodopsin_1BRR.ent) - --add_test(NAME pdb_compare6 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME pdb_compare6 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_PDB_Bacteriorhodopsin_1AP9_and_1AT9.mop ADD-H_Bacteriorhodopsin_1AP9.arc ADD-H_Bacteriorhodopsin_1AT9.arc) - --add_test(NAME add-h COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME add-h COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - ADD-H_Bacteriorhodopsin_1AP9.mop Bacteriorhodopsin_1AP9.ent) - --add_test(NAME add-h2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME add-h2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - ADD-H_Bacteriorhodopsin_1AT9.mop Bacteriorhodopsin_1AT9.ent) - --add_test(NAME add-h3 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME add-h3 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Au_Add-H.mop) - --add_test(NAME compare_add-h COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME compare_add-h COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Compare_ADD-H_1EJG_and_1CBN.mop PDB1EJG.arc PDB1CBN.arc) - --add_test(NAME locate_ts COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME locate_ts COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - Locate_TS.mop Cyclobutadiene_1.arc Cyclobutadiene_2.arc) - --add_test(NAME ionize COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME ionize COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - IONIZE.mop Neutral.mop) - --add_test(NAME salt COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME salt COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - SALT.mop Neutral.mop) - --add_test(NAME salt2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME salt2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - SALT_2.mop) - --add_test(NAME residues COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME residues COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - SITE_Individual_residues.mop IONIZE.arc) - --add_test(NAME ag20 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME ag20 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - ag20.mop) - --add_test(NAME ag20_cis_active COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME ag20_cis_active COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - ag20_cis_active.mop) - --add_test(NAME benzene COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME benzene COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - benzene.mop) - --add_test(NAME co_cas COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cas COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cas.mop) - --add_test(NAME co_cis COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis.mop) - --add_test(NAME co_cis_2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_2.mop) - --add_test(NAME co_cis_PM7 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_PM7 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_PM7.mop) - --add_test(NAME co_cis_active COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_active COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_active.mop) - --add_test(NAME co_cis_solv COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_solv COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_solv.mop) - --add_test(NAME co_cis_tdip COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_tdip COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_tdip.mop) - --add_test(NAME co_cis_trip COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_cis_trip COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_cis_trip.mop) - --add_test(NAME co_extern COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_extern COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_extern.mop param.txt) - --add_test(NAME co_fail COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_fail COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_fail.mop) - --add_test(NAME co_field COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_field COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_field.mop) - --add_test(NAME co_mrci COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_mrci COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_mrci.mop) - --add_test(NAME co_mrci_maxci COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_mrci_maxci COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_mrci_maxci.mop) - --add_test(NAME co_mrci_solv COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_mrci_solv COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_mrci_solv.mop) - --add_test(NAME co_pm7 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_pm7 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_pm7.mop) - --add_test(NAME co_pm7_solv COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_pm7_solv COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_pm7_solv.mop) - --add_test(NAME co_print COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME co_print COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - co_print.mop) - --add_test(NAME no_cis_quar COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME no_cis_quar COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - no_cis_quar.mop) - --add_test(NAME no_mrci COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME no_mrci COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - no_mrci.mop) - --add_test(NAME noparam COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME noparam COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - noparam.mop) - --add_test(NAME poly_c8 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME poly_c8 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - poly_c8.mop) - --add_test(NAME poly_c8_mr COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME poly_c8_mr COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../mopac${CMAKE_EXECUTABLE_SUFFIX} - poly_c8_mr.mop) -diff -up mopac-22.0.1/tests/keywords/CMakeLists.txt.python mopac-22.0.1/tests/keywords/CMakeLists.txt ---- mopac-22.0.1/tests/keywords/CMakeLists.txt.python 2022-05-17 14:05:47.000000000 -0400 -+++ mopac-22.0.1/tests/keywords/CMakeLists.txt 2022-06-09 15:56:02.406996367 -0400 -@@ -16,341 +16,341 @@ - - # Basic tests for parsing/using each MOPAC keyword, including obsolete keywords & old syntax for backward compatibility - --add_test(NAME key-ampersand COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-ampersand COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - ampersand.mop) - --add_test(NAME key-plus COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-plus COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - plus.mop) - --add_test(NAME key-plusplus COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-plusplus COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - plusplus.mop) - --add_test(NAME key-0SCF COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-0SCF COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - 0SCF.mop) - --add_test(NAME key-1ELECTRON COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-1ELECTRON COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - 1ELECTRON.mop) - --add_test(NAME key-1SCF COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-1SCF COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - 1SCF.mop) - --add_test(NAME key-A0 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-A0 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - A0.mop) - --add_test(NAME key-AIGIN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-AIGIN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - AIGIN.mop) - --add_test(NAME key-AIGOUT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-AIGOUT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - AIGOUT.mop) - --add_test(NAME key-ALLBONDS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-ALLBONDS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - ALLBONDS.mop) - --add_test(NAME key-ALLVEC COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-ALLVEC COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - ALLVEC.mop) - --add_test(NAME key-AM1 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-AM1 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - AM1.mop) - --add_test(NAME key-ANGSTROMS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-ANGSTROMS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - ANGSTROMS.mop) - --add_test(NAME key-AUTOSYM COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-AUTOSYM COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - AUTOSYM.mop) - --#add_test(NAME key-BANANA COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-BANANA COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # BANANA.mop) - --add_test(NAME key-BIRADICAL COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-BIRADICAL COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - BIRADICAL.mop) - --#add_test(NAME key-BONDS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-BONDS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # BONDS.mop) - --add_test(NAME key-CdotAdotSdot COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CdotAdotSdot COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CdotAdotSdot.mop) - --add_test(NAME key-CdotIdot COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CdotIdot COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CdotIdot.mop) - --add_test(NAME key-CdotIdotDdot COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CdotIdotDdot COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CdotIdotDdot.mop) - --#add_test(NAME key-CARTAB COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-CARTAB COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # CARTAB.mop) - --add_test(NAME key-CHARGE COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CHARGE COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CHARGE.mop) - --#add_test(NAME key-CHARGES COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-CHARGES COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # CHARGES.mop) - --#add_test(NAME key-CHARST COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-CHARST COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # CHARST.mop) - --add_test(NAME key-CIS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CIS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CIS.mop) - --add_test(NAME key-CISD COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CISD COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CISD.mop) - --add_test(NAME key-CISDT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-CISDT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - CISDT.mop) - --#add_test(NAME key-COMPFG COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-COMPFG COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # COMPFG.mop) - --#add_test(NAME key-DCART COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DCART COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DCART.mop) - --#add_test(NAME key-DEBUG COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DEBUG COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DEBUG.mop) - --#add_test(NAME key-DEBUGPULAY COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DEBUGPULAY COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DEBUGPULAY.mop) - --#add_test(NAME key-DERI1 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DERI1 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DERI1.mop) - --#add_test(NAME key-DERI2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DERI2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DERI2.mop) - --#add_test(NAME key-DERITR COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DERITR COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DERITR.mop) - --#add_test(NAME key-DERIV COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DERIV COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DERIV.mop) - --#add_test(NAME key-DERNVO COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DERNVO COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DERNVO.mop) - --#add_test(NAME key-DFORCE COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-DFORCE COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # DFORCE.mop) - --add_test(NAME key-DISP COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-DISP COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - DISP.mop) - --add_test(NAME key-DOUBLET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-DOUBLET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - DOUBLET.mop) - --#add_test(NAME key-ECHO COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-ECHO COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # ECHO.mop) - --#add_test(NAME key-EIGEN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-EIGEN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # EIGEN.mop) - --#add_test(NAME key-EIGS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-EIGS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # EIGS.mop) - --add_test(NAME key-EXCITED COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-EXCITED COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - EXCITED.mop) - --#add_test(NAME key-FLEPO COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-FLEPO COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # FLEPO.mop) - --#add_test(NAME key-FMAT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-FMAT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # FMAT.mop) - --#add_test(NAME key-FOCK COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-FOCK COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # FOCK.mop) - --#add_test(NAME key-FREQCY COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-FREQCY COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # FREQCY.mop) - --#add_test(NAME key-GRADIENTS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-GRADIENTS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # GRADIENTS.mop) - --#add_test(NAME key-HCORE COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-HCORE COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # HCORE.mop) - --#add_test(NAME key-HESSIAN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-HESSIAN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # HESSIAN.mop) - --add_test(NAME key-INDO COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-INDO COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - INDO.mop) - --#add_test(NAME key-ITER COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-ITER COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # ITER.mop) - --#add_test(NAME key-LARGE COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-LARGE COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # LARGE.mop) - --#add_test(NAME key-LINMIN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-LINMIN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # LINMIN.mop) - --#add_test(NAME key-LOCAL COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-LOCAL COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # LOCAL.mop) - --add_test(NAME key-MAXCI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MAXCI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MAXCI.mop) - --add_test(NAME key-MECI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MECI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MECI.mop) - --#add_test(NAME key-MINI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-MINI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # MINI.mop) - --add_test(NAME key-MNDO COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MNDO COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MNDO.mop) - --add_test(NAME key-MNDOD COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MNDOD COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MNDOD.mop) - --#add_test(NAME key-MOLDAT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-MOLDAT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # MOLDAT.mop) - --#add_test(NAME key-MOLSYM COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-MOLSYM COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # MOLSYM.mop) - --add_test(NAME key-MRCI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MRCI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MRCI.mop) - --add_test(NAME key-MS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-MS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - MS.mop) - --#add_test(NAME key-MULLIK COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-MULLIK COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # MULLIK.mop) - --add_test(NAME key-NOANCI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-NOANCI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - NOANCI.mop) - --add_test(NAME key-NONET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-NONET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - NONET.mop) - --add_test(NAME key-NOSYM COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-NOSYM COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - NOSYM.mop) - --#add_test(NAME key-NOXYZ COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-NOXYZ COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # NOXYZ.mop) - --add_test(NAME key-OCTET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-OCTET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - OCTET.mop) - --add_test(NAME key-OPEN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-OPEN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - OPEN.mop) - --add_test(NAME key-PECI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PECI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PECI.mop) - --#add_test(NAME key-PKA COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PKA COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PKA.mop) - --add_test(NAME key-PM3 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM3 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM3.mop) - --add_test(NAME key-PM6 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6.mop) - --add_test(NAME key-PM6-D3 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-D3 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-D3.mop) - --add_test(NAME key-PM6-D3H4 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-D3H4 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-D3H4.mop) - --add_test(NAME key-PM6-D3H4X COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-D3H4X COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-D3H4X.mop) - --add_test(NAME key-PM6-DHplus COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-DHplus COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-DHplus.mop) - --add_test(NAME key-PM6-DH2 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-DH2 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-DH2.mop) - --add_test(NAME key-PM6-DH2X COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM6-DH2X COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM6-DH2X.mop) - --add_test(NAME key-PM7 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM7 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM7.mop) - --add_test(NAME key-PM7-TS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-PM7-TS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - PM7-TS.mop) - --#add_test(NAME key-POWSQ COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-POWSQ COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # POWSQ.mop) - --#add_test(NAME key-PRNT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PRNT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PRNT.mop) - --#add_test(NAME key-PRTCHAR COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PRTCHAR COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PRTCHAR.mop) - --#add_test(NAME key-PRTINT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PRTINT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PRTINT.mop) - --#add_test(NAME key-PRTMEP COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PRTMEP COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PRTMEP.mop) - --#add_test(NAME key-PRTXYZ COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-PRTXYZ COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # PRTXYZ.mop) - --add_test(NAME key-QUARTET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-QUARTET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - QUARTET.mop) - --add_test(NAME key-QUINTET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-QUINTET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - QUINTET.mop) - --#add_test(NAME key-RABBIT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-RABBIT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # RABBIT.mop) - --#add_test(NAME key-RAMA COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-RAMA COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # RAMA.mop) - --#add_test(NAME key-RE-LOCAL COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-RE-LOCAL COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # RE-LOCAL.mop) - --add_test(NAME key-RHF COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-RHF COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - RHF.mop) - --add_test(NAME key-RM1 COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-RM1 COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - RM1.mop) - --add_test(NAME key-ROOT COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-ROOT COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - ROOT.mop) - --add_test(NAME key-SEPTET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-SEPTET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - SEPTET.mop) - --add_test(NAME key-SEXTET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-SEXTET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - SEXTET.mop) - --add_test(NAME key-SINGLET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-SINGLET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - SINGLET.mop) - --add_test(NAME key-SNAP COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-SNAP COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - SNAP.mop) - --#add_test(NAME key-SPIN COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-SPIN COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # SPIN.mop) - --#add_test(NAME key-SUPER COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-SUPER COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # SUPER.mop) - --add_test(NAME key-SYMMETRY COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-SYMMETRY COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - SYMMETRY.mop) - --#add_test(NAME key-SYMOIR COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-SYMOIR COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # SYMOIR.mop) - --#add_test(NAME key-SYMTRZ COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-SYMTRZ COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # SYMTRZ.mop) - --add_test(NAME key-TDIP COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-TDIP COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - TDIP.mop) - --#add_test(NAME key-TIMES COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-TIMES COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # TIMES.mop) - --add_test(NAME key-TRIPLET COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-TRIPLET COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - TRIPLET.mop) - --add_test(NAME key-UHF COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-UHF COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - UHF.mop) - --#add_test(NAME key-VECTORS COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+#add_test(NAME key-VECTORS COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - # VECTORS.mop) - --add_test(NAME key-WRTCI COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-WRTCI COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - WRTCI.mop) - --add_test(NAME key-WRTCONF COMMAND python ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} -+add_test(NAME key-WRTCONF COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../output_compare.py ${CMAKE_CURRENT_SOURCE_DIR} ${CMAKE_CURRENT_BINARY_DIR}/../../mopac${CMAKE_EXECUTABLE_SUFFIX} - WRTCONF.mop) diff --git a/mopac.spec b/mopac.spec index 65e7906..6198059 100644 --- a/mopac.spec +++ b/mopac.spec @@ -1,8 +1,8 @@ %global soversion 1 Name: mopac -Version: 22.0.1 -Release: 2%{?dist} +Version: 22.0.2 +Release: 1%{?dist} Summary: A semiempirical quantum chemistry program License: LGPLv3+ URL: http://openmopac.net @@ -17,8 +17,6 @@ BuildRequires: make # Turn off rpath Patch1: mopac-22.0.1-rpath.patch -# Find python; https://github.com/openmopac/mopac/pull/53 -Patch2: mopac-22.0.1-python.patch # For license file Requires: %{name}-libs%{?_isa} = %{version}-%{release} @@ -44,7 +42,6 @@ This package contains MOPAC's development library. %prep %setup -q %patch1 -p1 -b .rpath -%patch2 -p1 -b .python %build %cmake -DENABLE_MKL=OFF -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=OFF @@ -72,6 +69,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/libmopac.so %changelog +* Tue Jun 21 2022 Susi Lehtola - 22.0.2-1 +- Update to 22.0.2. + * Thu Jun 09 2022 Susi Lehtola - 22.0.1-2 - Fix build in mock. diff --git a/sources b/sources index 4249c50..5cf36da 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (mopac-22.0.1.tar.gz) = 2f4060dca33ada283406bcf3f97434ee4e6300e48079a231cb6444bd0b2baf828d560ca9e7d0e00bbb12ec96deb4af4dc3b8ad32d7188146016a3e2a2d8d8fc7 +SHA512 (mopac-22.0.2.tar.gz) = 201945427658a9f9b1a456c7c6810e6742ca2b79088f8bdb36da1c43c9fc341acabfe2909a2887e0c219b75599a4f92fd11312c8d699ad2a29436c6dfe5b7376