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Merge branch 'develop' into backport_bugfixes

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This commit is contained in:
Stan Moore
2025-07-07 13:45:51 -06:00
committed by GitHub
parent a2439038c6 6795a2a066
commit fd86feae7f
141 changed files with 5653 additions and 830 deletions
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2
unittest/commands/test_set_property.cpp
View File

@ -89,7 +89,7 @@ TEST_F(SetTest, NoBoxNoAtoms)
compute->compute_peratom();
ASSERT_EQ(compute->vector_atom[0], 0);
TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
TEST_FAILURE(".*ERROR: Illegal set command: missing argument.*", command("set type 1 x"););
TEST_FAILURE(".*ERROR: Unknown set or fix set command style: xxx.*",
command("set xxx 1 x 0.0"););
TEST_FAILURE(".*ERROR: Unrecognized set or fix set command keyword yyy.*",

8
unittest/cplusplus/test_error_class.cpp
View File

@ -32,14 +32,6 @@ protected:
}
};
TEST_F(Error_class, message)
{
auto output = CAPTURE_OUTPUT([&] {
error->message(FLERR, "one message");
});
ASSERT_THAT(output, ContainsRegex("one message .*test_error_class.cpp:.*"));
};
TEST_F(Error_class, warning)
{
// standard warning

48
unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 12 Jun 2025
date_generated: Fri Jun 27 21:31:01 2025
epsilon: 5e-13
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
@ -48,33 +48,33 @@ run_pos: ! |2
28 -2.7409194780935175e+00 -4.0232390590115861e+00 1.5874446954437438e+00
29 -1.3169303967792170e+00 -3.6019395338379874e+00 2.2736834157375232e+00
run_vel: ! |2
1 3.2647935124667936e-03 -1.0659515489312139e-03 -3.5596416486613929e-03
2 6.5461183465012835e-04 5.3408205841258571e-04 3.7281154034874103e-03
1 3.2647935124667936e-03 -1.0659515489312142e-03 -3.5596416486613925e-03
2 6.5461183465012791e-04 5.3408205841258528e-04 3.7281154034874103e-03
3 5.5824606761507552e-04 6.8767077706642435e-03 2.6081254052121917e-03
4 -3.0104306005822425e-03 -6.3737880810360564e-03 -5.7689309797451965e-04
5 -1.0695603155800239e-02 -9.3124438961231064e-03 -3.5561825545196921e-03
6 9.7217274985945577e-04 2.4037242590657379e-03 -1.4804194315667365e-03
7 -9.8813126523649873e-04 7.1676876672780590e-05 -4.9726865585579289e-04
8 5.7695860559790779e-04 -2.8105851245729630e-03 5.2330664784821217e-03
9 -1.4995649695152796e-03 3.1650143706670245e-06 2.0412648810688152e-03
6 9.7217274985945566e-04 2.4037242590657379e-03 -1.4804194315667365e-03
7 -9.8813126523649895e-04 7.1676876672780617e-05 -4.9726865585579289e-04
8 5.7695860559790779e-04 -2.8105851245729622e-03 5.2330664784821235e-03
9 -1.4995649695152794e-03 3.1650143706669432e-06 2.0412648810688152e-03
10 1.5839012819508934e-03 3.0321007350217052e-03 -4.0872484625248361e-03
11 -4.7758918479563865e-03 -2.6593274235436476e-03 -1.1550198457294029e-03
12 9.0128566535403558e-04 -1.2761751223211923e-03 -2.0871137222147900e-03
11 -4.7758918479563865e-03 -2.6593274235436480e-03 -1.1550198457294029e-03
12 9.0128566535403547e-04 -1.2761751223211923e-03 -2.0871137222147895e-03
13 2.1567295771549679e-03 5.8607859335663738e-03 -7.1626599463891507e-04
14 3.5355218363283050e-03 -5.7850299483979293e-03 -3.4518030335470309e-03
14 3.5355218363283059e-03 -5.7850299483979293e-03 -3.4518030335470309e-03
15 -1.7110094741235381e-03 -6.3503642800959870e-03 5.8528583948904023e-03
16 -1.3548755793494859e-03 1.4721717518330788e-03 3.4684968912825111e-03
17 1.2456371931737272e-03 7.2712511649538497e-05 -1.0263875371674771e-03
18 -7.6671852455737128e-04 -6.2725588867182294e-04 -1.7887461864292890e-03
19 1.5144560910368080e-03 -2.7339688371339726e-03 8.2529894180158308e-03
20 3.1192664948466180e-03 3.0118796984262104e-03 3.9267694167897634e-03
21 -8.3441863158715548e-04 5.2127469673424577e-04 -1.3858761637135504e-03
22 -3.4781949858273698e-03 -3.5196597781276839e-03 6.4236039134699264e-03
23 -1.5073301448263323e-04 -5.2285186349075542e-03 4.8604614021896487e-03
24 -6.9684365007299402e-05 1.0646658484733612e-03 -9.5542385249152144e-04
25 5.4585615193737409e-03 -5.7013984712522923e-03 3.7920245360140970e-03
26 -1.8076492944270161e-03 -4.1945707151184635e-03 4.0407648425593847e-03
27 -3.5547752432231427e-05 1.1321728931974054e-03 -6.3187029571908906e-04
28 -4.2637766127196811e-05 -1.6726973592859258e-03 2.4434056880782160e-03
29 -3.5302833724010422e-03 -2.4353648848150235e-03 2.8116576414406037e-03
16 -1.3548755793494857e-03 1.4721717518330788e-03 3.4684968912825111e-03
17 1.2456371931737272e-03 7.2712511649538538e-05 -1.0263875371674771e-03
18 -7.6671852455737096e-04 -6.2725588867182294e-04 -1.7887461864292886e-03
19 1.5144560910368070e-03 -2.7339688371339726e-03 8.2529894180158273e-03
20 3.1192664948466180e-03 3.0118796984262121e-03 3.9267694167897634e-03
21 -8.3441863158715537e-04 5.2127469673424567e-04 -1.3858761637135500e-03
22 -3.4781949858273707e-03 -3.5196597781276839e-03 6.4236039134699255e-03
23 -1.5073301448263269e-04 -5.2285186349075542e-03 4.8604614021896487e-03
24 -6.9684365007299592e-05 1.0646658484733615e-03 -9.5542385249152166e-04
25 5.4585615193737409e-03 -5.7013984712522923e-03 3.7920245360140979e-03
26 -1.8076492944270159e-03 -4.1945707151184643e-03 4.0407648425593847e-03
27 -3.5547752432231989e-05 1.1321728931974059e-03 -6.3187029571908906e-04
28 -4.2637766127194703e-05 -1.6726973592859266e-03 2.4434056880782182e-03
29 -3.5302833724010435e-03 -2.4353648848150231e-03 2.8116576414406046e-03
...

2
unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
tags: unstable
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 1e-13
epsilon: 2e-09
skip_tests:
prerequisites: ! |
atom full

12
unittest/formats/test_file_operations.cpp
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@ -260,27 +260,25 @@ TEST_F(FileOperationsTest, logmesg)
remove("test_logmesg.log");
}
TEST_F(FileOperationsTest, error_message_warn)
TEST_F(FileOperationsTest, error_warn)
{
char buf[64];
BEGIN_HIDE_OUTPUT();
command("echo none");
command("log test_error_warn.log");
command("log test_warn.log");
END_HIDE_OUTPUT();
BEGIN_CAPTURE_OUTPUT();
lmp->error->message("testme.cpp", 10, "message me");
lmp->error->warning("testme.cpp", 100, "warn me");
command("log none");
std::string out = END_CAPTURE_OUTPUT();
memset(buf, 0, 64);
FILE *fp = fopen("test_error_warn.log", "r");
FILE *fp = fopen("test_warn.log", "r");
fread(buf, 1, 64, fp);
fclose(fp);
auto msg = StrEq("message me (testme.cpp:10)\n"
"WARNING: warn me (testme.cpp:100)\n");
auto msg = StrEq("WARNING: warn me (testme.cpp:100)\n");
ASSERT_THAT(out, msg);
ASSERT_THAT(buf, msg);
remove("test_error_warn.log");
remove("test_warn.log");
}
TEST_F(FileOperationsTest, error_all_one)