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Merge branch 'develop' into fortran-fix-external

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This commit is contained in:
Axel Kohlmeyer
2022-12-16 04:39:24 -05:00
parent 126f597e71 2e4f419e19
commit dc0496ed48
255 changed files with 11508 additions and 9544 deletions
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12
unittest/commands/test_kim_commands.cpp
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@ -307,17 +307,17 @@ TEST_F(KimCommandsTest, kim_param)
ASSERT_THAT(variable->retrieve("shift"), StrEq("2"));
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'list' in 'kim param get'.*",
command("kim param get cutoffs 1:3 list"););
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'list' in 'kim param get'.*",
command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list"););
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'split' in 'kim param get'.*",
command("kim param get cutoffs 1:3 split"););
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'split' in 'kim param get'.*",
command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split"););
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'explicit' in 'kim param get'.*",
command("kim param get cutoffs 1:3 explicit"););
TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
TEST_FAILURE(".*ERROR: Illegal variable name 'explicit' in 'kim param get'.*",
command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit"););
TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
"command.\nThe LAMMPS '3' variable names or 'cutoffs "

11
unittest/commands/test_simple_commands.cpp
View File

@ -20,6 +20,7 @@
#include "input.h"
#include "output.h"
#include "update.h"
#include "utils.h"
#include "variable.h"
#include "../testing/core.h"
@ -265,14 +266,22 @@ TEST_F(SimpleCommandsTest, Suffix)
BEGIN_HIDE_OUTPUT();
command("suffix one");
command("suffix yes");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->suffix, StrEq("one"));
ASSERT_EQ(lmp->suffix_enable, 1);
ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four"));
ASSERT_THAT(utils::strip_style_suffix("four/one", lmp), StrEq("four"));
BEGIN_HIDE_OUTPUT();
command("suffix hybrid two three");
END_HIDE_OUTPUT();
ASSERT_THAT(lmp->suffix, StrEq("two"));
ASSERT_THAT(lmp->suffix2, StrEq("three"));
ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four"));
ASSERT_THAT(utils::strip_style_suffix("one/two", lmp), StrEq("one"));
ASSERT_THAT(utils::strip_style_suffix("one/three", lmp), StrEq("one"));
ASSERT_THAT(utils::strip_style_suffix("four/one", lmp), StrEq("four/one"));
BEGIN_HIDE_OUTPUT();
command("suffix four");
@ -284,11 +293,13 @@ TEST_F(SimpleCommandsTest, Suffix)
command("suffix off");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one/four"));
BEGIN_HIDE_OUTPUT();
command("suffix yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
ASSERT_THAT(utils::strip_style_suffix("one/four", lmp), StrEq("one"));
BEGIN_HIDE_OUTPUT();
command("suffix no");

50
unittest/formats/test_atom_styles.cpp
View File

@ -1147,7 +1147,7 @@ TEST_F(AtomStyleTest, ellipsoid)
auto type = lmp->atom->type;
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto avec = (AtomVecEllipsoid *)lmp->atom->avec;
auto avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
auto bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -1258,7 +1258,7 @@ TEST_F(AtomStyleTest, ellipsoid)
type = lmp->atom->type;
ellipsoid = lmp->atom->ellipsoid;
rmass = lmp->atom->rmass;
avec = (AtomVecEllipsoid *)lmp->atom->avec;
avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
@ -1323,7 +1323,7 @@ TEST_F(AtomStyleTest, ellipsoid)
ellipsoid = lmp->atom->ellipsoid;
rmass = lmp->atom->rmass;
avec = (AtomVecEllipsoid *)lmp->atom->avec;
avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
@ -1476,7 +1476,7 @@ TEST_F(AtomStyleTest, line)
auto type = lmp->atom->type;
auto line = lmp->atom->line;
auto rmass = lmp->atom->rmass;
auto avec = (AtomVecLine *)lmp->atom->avec;
auto avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
auto bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -1569,7 +1569,7 @@ TEST_F(AtomStyleTest, line)
type = lmp->atom->type;
line = lmp->atom->line;
rmass = lmp->atom->rmass;
avec = (AtomVecLine *)lmp->atom->avec;
avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
@ -1614,7 +1614,7 @@ TEST_F(AtomStyleTest, line)
line = lmp->atom->line;
rmass = lmp->atom->rmass;
avec = (AtomVecLine *)lmp->atom->avec;
avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
@ -1760,7 +1760,7 @@ TEST_F(AtomStyleTest, tri)
auto tri = lmp->atom->tri;
auto rmass = lmp->atom->rmass;
auto radius = lmp->atom->radius;
auto avec = (AtomVecTri *)lmp->atom->avec;
auto avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
auto bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -1914,7 +1914,7 @@ TEST_F(AtomStyleTest, tri)
tri = lmp->atom->tri;
rmass = lmp->atom->rmass;
radius = lmp->atom->radius;
avec = (AtomVecTri *)lmp->atom->avec;
avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
@ -2023,7 +2023,7 @@ TEST_F(AtomStyleTest, tri)
tri = lmp->atom->tri;
rmass = lmp->atom->rmass;
avec = (AtomVecTri *)lmp->atom->avec;
avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
@ -2081,7 +2081,7 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto avec = (AtomVecBody *)lmp->atom->avec;
auto avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_NE(avec->bptr, nullptr);
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
@ -2344,7 +2344,7 @@ TEST_F(AtomStyleTest, body_nparticle)
rmass = lmp->atom->rmass;
radius = lmp->atom->radius;
angmom = lmp->atom->angmom;
avec = (AtomVecBody *)lmp->atom->avec;
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -2484,7 +2484,7 @@ TEST_F(AtomStyleTest, body_nparticle)
command("replicate 1 1 2");
END_HIDE_OUTPUT();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
avec = (AtomVecBody *)lmp->atom->avec;
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 8);
@ -2599,7 +2599,7 @@ TEST_F(AtomStyleTest, body_nparticle)
body = lmp->atom->body;
rmass = lmp->atom->rmass;
radius = lmp->atom->radius;
avec = (AtomVecBody *)lmp->atom->avec;
avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
@ -3048,7 +3048,7 @@ TEST_F(AtomStyleTest, template_charge)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = (AtomVecHybrid *)lmp->atom->avec;
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template"));
@ -3079,7 +3079,7 @@ TEST_F(AtomStyleTest, template_charge)
command("pair_coeff * *");
END_HIDE_OUTPUT();
ASSERT_NE(lmp->atom->avec, nullptr);
hybrid = (AtomVecHybrid *)lmp->atom->avec;
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template"));
@ -4189,7 +4189,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = (AtomVecHybrid *)lmp->atom->avec;
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
@ -4276,7 +4276,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
END_HIDE_OUTPUT();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_NE(lmp->atom->avec, nullptr);
hybrid = (AtomVecHybrid *)lmp->atom->avec;
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
@ -4306,7 +4306,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto avec = (AtomVecEllipsoid *)hybrid->styles[1];
auto avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -4408,7 +4408,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
command("replicate 1 1 2 bbox");
END_HIDE_OUTPUT();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
hybrid = (AtomVecHybrid *)lmp->atom->avec;
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid"));
@ -4429,7 +4429,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
type = lmp->atom->type;
ellipsoid = lmp->atom->ellipsoid;
rmass = lmp->atom->rmass;
avec = (AtomVecEllipsoid *)hybrid->styles[1];
avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
@ -4494,8 +4494,8 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ellipsoid = lmp->atom->ellipsoid;
rmass = lmp->atom->rmass;
hybrid = (AtomVecHybrid *)lmp->atom->avec;
avec = (AtomVecEllipsoid *)hybrid->styles[1];
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
bonus = avec->bonus;
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
@ -4839,7 +4839,7 @@ TEST_F(AtomStyleTest, oxdna)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = (AtomVecHybrid *)lmp->atom->avec;
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 3);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond"));
@ -5014,7 +5014,7 @@ TEST_F(AtomStyleTest, oxdna)
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_NE(lmp->atom->avec, nullptr);
hybrid = (AtomVecHybrid *)lmp->atom->avec;
hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_EQ(hybrid->nstyles, 3);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond"));
@ -5058,7 +5058,7 @@ TEST_F(AtomStyleTest, oxdna)
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto avec = (AtomVecEllipsoid *)hybrid->styles[1];
auto avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON);