add unit conversion checking support to Force::open_potential()

src/MANYBODY/pair_eam_cd.cpp

@@ -29,6 +29,8 @@
 #include "memory.h"
 #include "error.h"
 #include "tokenizer.h"
+#include "utils.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -40,6 +42,7 @@ PairEAMCD::PairEAMCD(LAMMPS *lmp, int _cdeamVersion)
 {
   single_enable = 0;
   restartinfo = 0;
+  unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
   rhoB = NULL;
   D_values = NULL;
@@ -500,12 +503,11 @@ void PairEAMCD::read_h_coeff(char *filename)
     FILE *fptr;
     char line[MAXLINE];
     char nextline[MAXLINE];
-    fptr = force->open_potential(filename);
+    int convert_flag = unit_convert_flag;
-    if (fptr == NULL) {
+    fptr = force->open_potential(filename, &convert_flag);
-      char str[128];
+    if (fptr == NULL)
-      snprintf(str,128,"Cannot open EAM potential file %s", filename);
+      error->one(FLERR,fmt::format("Cannot open EAMCD potential file {}",
-      error->one(FLERR,str);
+                                   filename));
-    }
 
     // h coefficients are stored at the end of the file.
     // Skip to last line of file.

src/force.cpp

@@ -1011,7 +1011,7 @@ tagint Force::tnumeric(const char *file, int line, char *str)
    if fails, search in dir specified by env variable LAMMPS_POTENTIALS
 ------------------------------------------------------------------------- */
 
-FILE *Force::open_potential(const char *name)
+FILE *Force::open_potential(const char *name, int *auto_convert)
 {
   std::string filepath = utils::get_potential_file_path(name);
 
@@ -1024,9 +1024,35 @@ FILE *Force::open_potential(const char *name)
       utils::logmesg(lmp, fmt::format("Reading potential file {} "
                                       "with DATE: {}\n", name, date));
     }
-    if (!units.empty() && (units != unit_style)) {
+
+    if (auto_convert == nullptr) {
+      if (units != unit_style) {
         error->one(FLERR, fmt::format("Potential file {} requires {} units "
-                                    "but {} units are in use", name, units, unit_style));
+                                      "but {} units are in use", name, units,
+                                      unit_style));
+        return nullptr;
+      }
+    } else {
+      if (units == unit_style) {
+        *auto_convert = utils::NOCONVERT;
+      } else {
+        if ((units == "metal") && (unit_style == "real")
+            && (*auto_convert & utils::METAL2REAL)) {
+          *auto_convert = utils::METAL2REAL;
+        } else if ((units == "real") && (unit_style == "metal")
+            && (*auto_convert & utils::REAL2METAL)) {
+          *auto_convert = utils::REAL2METAL;
+        } else {
+          error->one(FLERR, fmt::format("Potential file {} requires {} units "
+                                        "but {} units are in use", name,
+                                        units, unit_style));
+          return nullptr;
+        }
+      }
+      if (*auto_convert != utils::NOCONVERT)
+        lmp->error->warning(FLERR, fmt::format("Converting potential file in "
+                                               "{} units to {} units",
+                                               units, unit_style));
     }
     return fopen(filepath.c_str(), "r");
   }

src/force.h

@@ -135,7 +135,7 @@ class Force : protected Pointers {
   bigint bnumeric(const char *, int, char *);
   tagint tnumeric(const char *, int, char *);
 
-  FILE *open_potential(const char *);
+  FILE *open_potential(const char *, int *auto_convert = nullptr);
 
   bigint memory_usage();
 

unittest/formats/test_pair_unit_convert.cpp

@@ -224,6 +224,135 @@ TEST_F(PairUnitConvertTest, eam)
             EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
 }
 
+TEST_F(PairUnitConvertTest, eam_alloy)
+{
+    // check if the prerequisite pair style is available
+    if (!info->has_style("pair", "eam/alloy")) GTEST_SKIP();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("units metal");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/alloy");
+    lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // copy pressure, energy, and force from first step
+    double pold;
+    lmp->output->thermo->evaluate_keyword("press", &pold);
+    double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    double **f  = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            fold[i][j] = f[i][j];
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("units real");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/alloy");
+    lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    double pnew;
+    lmp->output->thermo->evaluate_keyword("press", &pnew);
+    EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
+    double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
+
+    f = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
+}
+
+TEST_F(PairUnitConvertTest, eam_fs)
+{
+    // check if the prerequisite pair style is available
+    if (!info->has_style("pair", "eam/fs")) GTEST_SKIP();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("units metal");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/fs");
+    lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // copy pressure, energy, and force from first step
+    double pold;
+    lmp->output->thermo->evaluate_keyword("press", &pold);
+    double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    double **f  = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            fold[i][j] = f[i][j];
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("units real");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/fs");
+    lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    double pnew;
+    lmp->output->thermo->evaluate_keyword("press", &pnew);
+    EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
+    double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
+
+    f = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
+}
+
+TEST_F(PairUnitConvertTest, eam_cd)
+{
+    // check if the prerequisite pair style is available
+    if (!info->has_style("pair", "eam/cd")) GTEST_SKIP();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("units metal");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/cd");
+    lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // copy pressure, energy, and force from first step
+    double pold;
+    lmp->output->thermo->evaluate_keyword("press", &pold);
+    double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    double **f  = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            fold[i][j] = f[i][j];
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("clear");
+    lmp->input->one("units real");
+    lmp->input->one("read_data test_pair_unit_convert.data");
+    lmp->input->one("pair_style eam/cd");
+    lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
+    lmp->input->one("run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    double pnew;
+    lmp->output->thermo->evaluate_keyword("press", &pnew);
+    EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
+    double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
+    EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
+
+    f = lmp->atom->f;
+    for (int i = 0; i < 4; ++i)
+        for (int j = 0; j < 3; ++j)
+            EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
+}
+
 TEST_F(PairUnitConvertTest, sw)
 {
     // check if the prerequisite pair style is available