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Resolving merge conflicts, updating URLs

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This commit is contained in:
Joel Clemmer
2021-05-05 11:19:44 -06:00
parent 350ec7cc07 2b33bafbc9
commit f12f9166a5
2266 changed files with 39556 additions and 6567 deletions
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17
src/pair.cpp
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@ -205,7 +205,6 @@ void Pair::modify_params(int narg, char **arg)
else error->all(FLERR,"Illegal pair_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"nofdotr") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
no_virial_fdotr_compute = 1;
++iarg;
} else error->all(FLERR,"Illegal pair_modify command");
@ -1731,27 +1730,27 @@ void Pair::write_file(int narg, char **arg)
if (utils::file_is_readable(table_file)) {
std::string units = utils::get_potential_units(table_file,"table");
if (!units.empty() && (units != update->unit_style)) {
error->one(FLERR,fmt::format("Trying to append to a table file "
error->one(FLERR,"Trying to append to a table file "
"with UNITS: {} while units are {}",
units, update->unit_style));
units, update->unit_style);
}
std::string date = utils::get_potential_date(table_file,"table");
utils::logmesg(lmp,fmt::format("Appending to table file {} with "
"DATE: {}\n", table_file, date));
utils::logmesg(lmp,"Appending to table file {} with DATE: {}\n",
table_file, date);
fp = fopen(table_file.c_str(),"a");
} else {
char datebuf[16];
time_t tv = time(nullptr);
strftime(datebuf,15,"%Y-%m-%d",localtime(&tv));
utils::logmesg(lmp,fmt::format("Creating table file {} with "
"DATE: {}\n", table_file, datebuf));
utils::logmesg(lmp,"Creating table file {} with DATE: {}\n",
table_file, datebuf);
fp = fopen(table_file.c_str(),"w");
if (fp) fmt::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n",
datebuf, update->unit_style);
}
if (fp == nullptr)
error->one(FLERR,fmt::format("Cannot open pair_write file {}: {}",
table_file, utils::getsyserror()));
error->one(FLERR,"Cannot open pair_write file {}: {}",
table_file, utils::getsyserror());
fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style,itype,jtype);
if (style == RLINEAR)