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Merge branch 'master' into gpu-unittest

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# Conflicts:
#	unittest/force-styles/tests/mol-pair-born.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_long.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
#	unittest/force-styles/tests/mol-pair-buck.yaml
#	unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
#	unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
#	unittest/force-styles/tests/mol-pair-lj_cubic.yaml
#	unittest/force-styles/tests/mol-pair-morse.yaml
#	unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
#	unittest/force-styles/tests/mol-pair-zbl.yaml
This commit is contained in:
Axel Kohlmeyer
2021-02-26 22:47:11 -05:00
parent e6d340aee1 9efc83195a
commit fff215b48f
4459 changed files with 234286 additions and 873219 deletions
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16
unittest/force-styles/test_pair_style.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -240,7 +240,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
writer.emit("lammps_version", lmp->version);
// date_generated
std::time_t now = time(NULL);
@ -944,7 +944,9 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd")) {
if ((test_config.pair_style == "rebo")
|| utils::strmatch(test_config.pair_style, "^dpd")
|| utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -1195,7 +1197,7 @@ TEST(PairStyle, single)
// gather some information and skip if unsupported
int ntypes = lmp->atom->ntypes;
int molecular = lmp->atom->molecular;
if (molecular > 1) {
if (molecular > Atom::MOLECULAR) {
std::cerr << "Only atomic and simple molecular atom styles are supported\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -1259,7 +1261,7 @@ TEST(PairStyle, single)
command("boundary p p p");
command("newton ${newton_pair} ${newton_bond}");
if (molecular) {
if (molecular == Atom::MOLECULAR) {
command("special_bonds lj/coul "
"${bond_factor} ${angle_factor} ${dihedral_factor}");
}
@ -1268,7 +1270,7 @@ TEST(PairStyle, single)
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
auto cmd = fmt::format("create_box {} box", ntypes);
if (molecular) {
if (molecular == Atom::MOLECULAR) {
cmd += " bond/types 1"
" extra/bond/per/atom 1"
" extra/special/per/atom 1";
@ -1294,7 +1296,7 @@ TEST(PairStyle, single)
command("set atom 2 mol 2");
command("special_bonds lj/coul 1.0 1.0 1.0");
if (molecular) {
if (molecular == Atom::MOLECULAR) {
command("create_bonds single/bond 1 1 2");
command("bond_style zero");
command("bond_coeff 1 2.0");