diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml index e61cf9a095..b8b94b4ff3 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml @@ -14,22 +14,22 @@ post_commands: ! | kspace_modify compute no input_file: in.fourmol pair_style: born/coul/long/cs 8.0 -pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 - 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 - 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 - 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 - 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 - 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 - 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 - 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 - 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n" +pair_coeff: ! | + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29 diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml index 2efbaa0d17..4383c55a1c 100644 --- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml @@ -14,22 +14,22 @@ post_commands: ! | kspace_modify compute no input_file: in.fourmol pair_style: born/coul/long/cs 8.0 -pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 - 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 - 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 - 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 - 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 - 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 - 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 - 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 - 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 - 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 - 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 - 592.979935420722 \n" +pair_coeff: ! | + 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 + 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 + 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 + 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 + 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 + 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 + 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 + 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 + 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 + 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 + 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 + 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! | cut_coul 0 natoms: 29