ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge remote-tracking branch 'akohlmey/unit-test-updates' into refactor-table-reading

Browse Source
This commit is contained in:
Richard Berger
2020-06-02 18:24:23 -04:00
parent 5688fd41bb 2fd3d21414
commit 18bb4bfdc2
24 changed files with 18911 additions and 106 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
unittest/force-styles/angle_style.cpp
View File

@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// equilibrium angle
std::stringstream eqstr;
eqstr << lmp->atom->nangletypes;
for (std::size_t i=0; i < lmp->atom->nangletypes; ++i) {
for (int i=0; i < lmp->atom->nangletypes; ++i) {
eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
}
writer.emit("equilibrium", eqstr.str());

2
unittest/force-styles/bond_style.cpp
View File

@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// equilibrium distance
std::stringstream eqstr;
eqstr << lmp->atom->nbondtypes;
for (std::size_t i=0; i < lmp->atom->nbondtypes; ++i) {
for (int i=0; i < lmp->atom->nbondtypes; ++i) {
eqstr << " " << lmp->force->bond->equilibrium_distance(i+1);
}
writer.emit("equilibrium", eqstr.str());

89
unittest/force-styles/tests/atomic-pair-table_bitmap.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:53:15 202
epsilon: 5e-13
prerequisites: ! |
pair table
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: table bitmap 10
pair_coeff: ! |
* * ${input_dir}/pair_table_bitmap.txt beck_1_1
extract: ! ""
natoms: 32
init_vdwl: 1.66863069929167
init_coul: 0
init_stress: ! |2-
6.1952827280949752e+00 6.0616458078803026e+00 5.8879068387604203e+00 2.0730193733654706e-01 -2.1217457971568116e-02 -8.9424946009241696e-02
init_forces: ! |2
1 1.3462021756359327e-02 6.5546484939056501e-02 1.4239378405106444e-02
2 -2.2007228833976065e-02 -7.7589845112095546e-02 4.8902697347770523e-02
3 -3.8360617077969741e-02 1.9000610721085417e-01 -4.8543675419659094e-02
4 2.0909689528763566e-02 -9.9051714348463316e-03 -5.2627007649843807e-02
5 5.6017317782444738e-02 1.4268372317778771e-01 3.5492113737546842e-02
6 4.1557359610043018e-02 2.9641106441236388e-02 -6.9666505508374872e-03
7 -6.4166646403998925e-02 8.9315602328966931e-02 -1.0227283854625933e-02
8 -6.8596281778498247e-02 -6.0833941051629016e-02 4.4682109809175953e-02
9 1.4368972530624599e-02 -5.5197060731424975e-02 -2.8201433919835286e-02
10 -3.2703871825595171e-02 -1.4474456554468246e-01 -1.1516819202560430e-01
11 -4.0405247666710227e-02 -5.0409352470214198e-02 4.2972316829875207e-02
12 3.0916743299077298e-02 -8.8133140512779831e-02 -3.9753798941002949e-03
13 -1.8590365196257386e-02 2.4575364499331190e-02 -4.7077193181172067e-02
14 5.6675408248286062e-02 -1.8711344187186302e-02 7.0130262965183210e-02
15 -3.1926591760213181e-02 3.1641397846490678e-02 -2.8162923341260547e-02
16 1.1005724174097668e-01 -9.1797768313712017e-02 3.7455099430156756e-02
17 4.3878459411519591e-02 1.3059623784047278e-01 -1.6097155896137277e-03
18 -1.4777439020699670e-01 -3.5658427272011572e-02 -7.0718736029538459e-02
19 -1.5580794194082498e-01 -8.1567700677555310e-02 3.7488943756308291e-02
20 2.4266515940572463e-02 1.9762354212930246e-02 -3.4097639624214998e-02
21 1.6277874455848959e-01 5.0800476849828920e-02 4.3314810824989737e-03
22 2.9893704848344602e-03 -8.1978960608305021e-02 -1.1775536941431530e-02
23 4.6993698780955703e-02 1.2309490227999968e-01 -8.0573799329662799e-02
24 1.2797425247184574e-01 9.4738372709908938e-02 8.3761735780926952e-02
25 6.9930077496344431e-02 4.2200999537168552e-03 -4.6754566887666743e-02
26 -5.1872497435892714e-02 -1.5107287052733298e-01 1.2864569803094950e-01
27 4.6175201131873622e-02 -4.7147053051923900e-03 -2.1152042044204553e-04
28 1.1139415424523944e-02 5.7577179243740957e-02 7.3714500884676210e-02
29 4.8901565126232033e-02 1.0736209516268529e-01 -3.2125425217601846e-03
30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02
31 -2.0649926244740491e-02 -1.1590442114762316e-01 7.4794527710849712e-02
32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02
run_vdwl: 1.66741314145205
run_coul: 0
run_stress: ! |2-
6.1931374572792954e+00 6.0579168006450157e+00 5.8831944925174655e+00 2.0546568651742717e-01 -2.2310825568610582e-02 -9.0786598388712531e-02
run_forces: ! |2
1 1.0245582840443836e-02 6.5151854710940468e-02 1.3361955389177321e-02
2 -2.2314027604621318e-02 -7.7535528641419729e-02 4.9002169116395371e-02
3 -3.9051836443840873e-02 1.8729640241706769e-01 -5.0368800191922920e-02
4 2.1556848319449432e-02 -9.6560257281038397e-03 -5.2226270227499996e-02
5 5.5692513794487093e-02 1.4100131039803696e-01 3.6433829498680612e-02
6 4.2104114940438239e-02 2.9061099461956740e-02 -8.0757486645345530e-03
7 -6.4974396400004103e-02 9.0834827653364231e-02 -1.1497303228903639e-02
8 -6.9891945210390563e-02 -6.1365585968288172e-02 4.5058971443054034e-02
9 1.5494788785065767e-02 -5.6313873741252601e-02 -2.9239516346795842e-02
10 -3.0025791257554668e-02 -1.4356984394446920e-01 -1.1248096343757182e-01
11 -4.0162199915935268e-02 -5.1244062549941558e-02 4.2120428458812920e-02
12 3.2219067015055440e-02 -8.8023947653775636e-02 -4.0000605662452050e-03
13 -1.9322021317182518e-02 2.3705996957186400e-02 -4.6458078927757253e-02
14 5.7515188139881337e-02 -1.5720861856457415e-02 6.8903466211661560e-02
15 -3.1550376834563972e-02 3.2004964657920229e-02 -2.7509931415147928e-02
16 1.0690614440695038e-01 -9.0850865144888507e-02 3.6425761956666795e-02
17 4.4576246121271583e-02 1.3023640557355332e-01 -7.6587762084134013e-04
18 -1.4790335009012934e-01 -3.4561193108141076e-02 -7.1476252590456105e-02
19 -1.5517474793926253e-01 -8.1735148865468926e-02 3.6534263240961207e-02
20 2.3564800733902859e-02 2.0130469558539449e-02 -3.4093822740206496e-02
21 1.6267868459547039e-01 4.8910520011812009e-02 4.9415963505101621e-03
22 3.9143651683370253e-03 -8.1172695145679000e-02 -1.0834230526190378e-02
23 4.9870311913370033e-02 1.2420611623040828e-01 -7.7833840076172459e-02
24 1.2773385871506515e-01 9.4431969129075782e-02 8.4509868356579518e-02
25 7.0376169719190279e-02 4.4792786930559310e-03 -4.6803763947891978e-02
26 -5.0364526911511179e-02 -1.4929711058338557e-01 1.2850817811267942e-01
27 4.6472580366719141e-02 -4.1923069078539394e-03 -1.3401923595724521e-03
28 1.1441857387906706e-02 5.8173904345736008e-02 7.3370361778840071e-02
29 4.7811159682183739e-02 1.0733827504367408e-01 -1.9879309433676450e-03
30 -4.2511930547412778e-02 -2.9916695214642831e-02 -8.4066745720912481e-02
31 -2.1952102296720562e-02 -1.1662029578060293e-01 7.4721379144302519e-02
32 -1.9497502987605872e-01 -6.5187354007956666e-02 -2.2832899526331281e-02
...

91
unittest/force-styles/tests/atomic-pair-table_linear.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:46:19 202
epsilon: 5e-13
prerequisites: ! |
pair table
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: table linear 10000
pair_coeff: ! |
1 1 ${input_dir}/pair_table_beck.txt beck_1_1
1 2 ${input_dir}/pair_table_beck.txt beck_1_1
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66849758741132
init_coul: 0
init_stress: ! |2-
6.1946715433684973e+00 6.0610621944595691e+00 5.8874237884568794e+00 2.0726669272562587e-01 -2.1210093847498168e-02 -8.9416411707758034e-02
init_forces: ! |2
1 1.3461768519573423e-02 6.5534109919214642e-02 1.4238046153935983e-02
2 -2.2001532385230976e-02 -7.7578110900587721e-02 4.8895494306522291e-02
3 -3.8355274675308998e-02 1.8998944460354011e-01 -4.8534579158997129e-02
4 2.0908450525723498e-02 -9.9065259851936448e-03 -5.2618638347233404e-02
5 5.6008845819212463e-02 1.4266708026293753e-01 3.5487913450023841e-02
6 4.1552575164020243e-02 2.9642511828555394e-02 -6.9641129743398126e-03
7 -6.4155910069342403e-02 8.9302215279040434e-02 -1.0225629221330955e-02
8 -6.8587774765165088e-02 -6.0829429175094735e-02 4.4680410492059397e-02
9 1.4366115666253289e-02 -5.5193010436797592e-02 -2.8199868469874739e-02
10 -3.2696772118295803e-02 -1.4472907530040827e-01 -1.1516096653547711e-01
11 -4.0401292979786972e-02 -5.0403260261100417e-02 4.2969363549390502e-02
12 3.0908963526062479e-02 -8.8120722839359025e-02 -3.9792237714215200e-03
13 -1.8590586442952396e-02 2.4570524680954029e-02 -4.7073976129125013e-02
14 5.6668681846789561e-02 -1.8708035295572849e-02 7.0129732306455847e-02
15 -3.1927433330968973e-02 3.1638369787962112e-02 -2.8162497777685959e-02
16 1.1004266778296544e-01 -9.1785066871052839e-02 3.7455063670217288e-02
17 4.3874209968260171e-02 1.3058176120978526e-01 -1.6077990215935685e-03
18 -1.4775183032052960e-01 -3.5651338364660598e-02 -7.0714213256030112e-02
19 -1.5579450123857666e-01 -8.1557435871161682e-02 3.7491976413329374e-02
20 2.4262106793077946e-02 1.9762251986969553e-02 -3.4094105051678786e-02
21 1.6276246770534447e-01 5.0791644250007900e-02 4.3248360141969555e-03
22 2.9904687035853137e-03 -8.1967139210456882e-02 -1.1772377300447360e-02
23 4.6987794141318706e-02 1.2308604930197996e-01 -8.0566882858205235e-02
24 1.2795930744437653e-01 9.4726737159825200e-02 8.3749152147737538e-02
25 6.9925482162420033e-02 4.2199513301063160e-03 -4.6743912320864334e-02
26 -5.1856917641538880e-02 -1.5105261662137287e-01 1.2862943385759271e-01
27 4.6163997109484788e-02 -4.7144533487617334e-03 -2.0769859565411553e-04
28 1.1137606033726113e-02 5.7570749823347561e-02 7.3702486316706894e-02
29 4.8892603764312044e-02 1.0734444862695605e-01 -3.2133899506260749e-03
30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02
31 -2.0646231349659299e-02 -1.1590205379082782e-01 7.4785818423894770e-02
32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02
run_vdwl: 1.66727802356891
run_coul: 0
run_stress: ! |2-
6.1925738027578641e+00 6.0573149352705613e+00 5.8826519662480035e+00 2.0544288354756310e-01 -2.2314569036134008e-02 -9.0767397150969681e-02
run_forces: ! |2
1 1.0239417972012135e-02 6.5143936411888370e-02 1.3356763777998637e-02
2 -2.2314835701632570e-02 -7.7524477122967728e-02 4.8999346575662309e-02
3 -3.9043638693828556e-02 1.8727196361074283e-01 -5.0358906369839446e-02
4 2.1555046910191538e-02 -9.6562479880345862e-03 -5.2220025740068080e-02
5 5.5684458879600447e-02 1.4098102798381096e-01 3.6430504994586173e-02
6 4.2104147709418713e-02 2.9055058600247489e-02 -8.0778112152718948e-03
7 -6.4963866924303920e-02 9.0824824870264262e-02 -1.1492621439859574e-02
8 -6.9888106386663568e-02 -6.1362238801327997e-02 4.5061669154972568e-02
9 1.5493057273285156e-02 -5.6307006366398599e-02 -2.9234755420043165e-02
10 -3.0006706586658188e-02 -1.4355133290296190e-01 -1.1246538976169368e-01
11 -4.0156699765253455e-02 -5.1238883202820718e-02 4.2112202625462891e-02
12 3.2215165580774301e-02 -8.8013396380619557e-02 -4.0047290710007333e-03
13 -1.9322767417550984e-02 2.3711197649086194e-02 -4.6454058795633212e-02
14 5.7508424194302507e-02 -1.5717730349026085e-02 6.8892268883266869e-02
15 -3.1552192265302363e-02 3.2002449140037137e-02 -2.7508481800674743e-02
16 1.0688955089657577e-01 -9.0842508916126788e-02 3.6418887829925486e-02
17 4.4577236329712736e-02 1.3022532646095397e-01 -7.5825494000398793e-04
18 -1.4789247023417521e-01 -3.4554869410601124e-02 -7.1472651306375229e-02
19 -1.5516659799350990e-01 -8.1733259734237992e-02 3.6528023380248152e-02
20 2.3565292501585497e-02 2.0131963706666492e-02 -3.4090460756558867e-02
21 1.6266349958385409e-01 4.8905943278807026e-02 4.9357951969207243e-03
22 3.9108463662172284e-03 -8.1159914942901146e-02 -1.0833213112554453e-02
23 4.9862761614696910e-02 1.2418695431753196e-01 -7.7818580582703634e-02
24 1.2773299190190621e-01 9.4426552636226180e-02 8.4500013220674824e-02
25 7.0366190135544543e-02 4.4772942266913711e-03 -4.6793931216364631e-02
26 -5.0367407305875939e-02 -1.4928033291926532e-01 1.2849353197675831e-01
27 4.6468146723438429e-02 -4.1892634838488693e-03 -1.3380548635599163e-03
28 1.1447706368862415e-02 5.8175438626723523e-02 7.3359635688296038e-02
29 4.7807434863290775e-02 1.0732112842460283e-01 -1.9886348252873588e-03
30 -4.2515720470887731e-02 -2.9914625470396135e-02 -8.4056579797267661e-02
31 -2.1956047762899965e-02 -1.1661348485300055e-01 7.4709459326432123e-02
32 -1.9494431829672756e-01 -6.5181487099745139e-02 -2.2830961616444944e-02
...

91
unittest/force-styles/tests/atomic-pair-table_lookup.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:45:40 202
epsilon: 5e-13
prerequisites: ! |
pair table
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: table lookup 10000
pair_coeff: ! |
1 1 ${input_dir}/pair_table_beck.txt beck_1_1
1 2 ${input_dir}/pair_table_beck.txt beck_1_1
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66822081098814
init_coul: 0
init_stress: ! |2-
6.1925708391090373e+00 6.0607873158796632e+00 5.8866502515961283e+00 2.0635047994864009e-01 -2.2304749096038870e-02 -8.9977381381968910e-02
init_forces: ! |2
1 1.3652870615947011e-02 6.5292578314726832e-02 1.4401786849082793e-02
2 -2.2075986500789631e-02 -7.7530344175629484e-02 4.8918295738716797e-02
3 -3.8548065982306853e-02 1.9049129535293563e-01 -4.8497042796395010e-02
4 2.0883993795891603e-02 -9.8004460881346168e-03 -5.2544284235507610e-02
5 5.6473535558532267e-02 1.4259381967545881e-01 3.5283580728998398e-02
6 4.1436803654676703e-02 2.9757415671595559e-02 -6.9441568265177812e-03
7 -6.4342009716857218e-02 8.9407090045572943e-02 -1.0076354375758356e-02
8 -6.8438588566627351e-02 -6.0719143235589357e-02 4.4375134570496459e-02
9 1.4267631647248345e-02 -5.5225493516036783e-02 -2.8235579582748780e-02
10 -3.2874735468490235e-02 -1.4496018410464423e-01 -1.1522122672190530e-01
11 -4.0439244564162688e-02 -5.0797057909291822e-02 4.2990522799705479e-02
12 3.1118238818285009e-02 -8.8117800460577142e-02 -4.0963549347812021e-03
13 -1.8421701898180837e-02 2.4603479320682679e-02 -4.6953330610188748e-02
14 5.6779946032995847e-02 -1.8997405137617097e-02 7.0084749782857475e-02
15 -3.1872432338948091e-02 3.1520110382368773e-02 -2.8177989701802592e-02
16 1.1013395678084995e-01 -9.1707318824236786e-02 3.7083770573599802e-02
17 4.3975078896704253e-02 1.3054106752514974e-01 -1.5760211066586478e-03
18 -1.4753246799540981e-01 -3.5398540009504140e-02 -7.0784984645480470e-02
19 -1.5562703896771166e-01 -8.1533158870799177e-02 3.7998367628389429e-02
20 2.4120555351187806e-02 1.9895957059386932e-02 -3.4031571261011077e-02
21 1.6241181372756625e-01 5.0567395846590979e-02 4.0311135803611352e-03
22 3.0847862699784918e-03 -8.2082703890837161e-02 -1.1813933267531539e-02
23 4.6631319964723403e-02 1.2294704911631910e-01 -8.0759997950587623e-02
24 1.2784615418643658e-01 9.4570579283427048e-02 8.4136049252381967e-02
25 6.9854637188683621e-02 4.3796329364953045e-03 -4.6383679169275639e-02
26 -5.1672371161515490e-02 -1.5093773642419464e-01 1.2890155107784523e-01
27 4.6418514479134469e-02 -4.8647715941130543e-03 -3.3400893593061448e-04
28 1.0837875140475392e-02 5.7768778789330170e-02 7.3335429938361563e-02
29 4.8424486534314935e-02 1.0705191088477574e-01 -3.4221430692390835e-03
30 -4.2678491461167409e-02 -3.0167096740169222e-02 -8.4323491798094938e-02
31 -2.0446963122925290e-02 -1.1577119295225209e-01 7.4834425292344492e-02
32 -1.9338210089853922e-01 -6.2777766271189708e-02 -2.2198626823726184e-02
run_vdwl: 1.66790120138923
run_coul: 0
run_stress: ! |2-
6.1954399052539300e+00 6.0597796933663810e+00 5.8839846490596770e+00 2.0464958122047128e-01 -2.2990948428733799e-02 -9.0561388880444543e-02
run_forces: ! |2
1 1.0357196419898495e-02 6.5372257333873959e-02 1.3514409758410917e-02
2 -2.2518946587964585e-02 -7.7700478129363010e-02 4.8980708027650338e-02
3 -3.9187350884245992e-02 1.8746598368586515e-01 -5.0095509280450985e-02
4 2.1505122391926864e-02 -9.8121998835355474e-03 -5.2197325168546041e-02
5 5.6368397082486393e-02 1.4115837375527868e-01 3.6749677569935905e-02
6 4.2042380520510882e-02 2.9049092654418140e-02 -8.0059207630978693e-03
7 -6.5262053410956963e-02 9.1189712395790753e-02 -1.1162106417995799e-02
8 -6.9823982763573419e-02 -6.1642359327017858e-02 4.5148186601411129e-02
9 1.5581717631005403e-02 -5.6464988109373171e-02 -2.9179373549110328e-02
10 -2.9936010364121191e-02 -1.4403347574591194e-01 -1.1249323547874966e-01
11 -4.0279718641423851e-02 -5.1267663186455890e-02 4.2308426648069226e-02
12 3.2548290765190446e-02 -8.8360090934889973e-02 -4.1059424850670304e-03
13 -1.9100876563736404e-02 2.3923943182546592e-02 -4.6654992572323889e-02
14 5.7003886104469645e-02 -1.5977942426948746e-02 6.9080947733147463e-02
15 -3.1419200863690128e-02 3.2134894708585104e-02 -2.7460582419399034e-02
16 1.0678077169426231e-01 -9.0718758218836820e-02 3.6086450730476470e-02
17 4.4432206292973897e-02 1.3053785119638170e-01 -8.8349832217821166e-04
18 -1.4847693210486995e-01 -3.4770804844180284e-02 -7.1598050906370336e-02
19 -1.5584406172770648e-01 -8.1902850262455335e-02 3.6401901739187829e-02
20 2.3632828687886766e-02 2.0210640568054113e-02 -3.3962375402201296e-02
21 1.6251200328353549e-01 4.8509762572667509e-02 4.6262805117567836e-03
22 3.9297251786593766e-03 -8.1271664355599668e-02 -1.0814196256901271e-02
23 4.9681279655079395e-02 1.2435597457773782e-01 -7.8146336899556537e-02
24 1.2830345267622284e-01 9.4849763681645619e-02 8.4755594763442382e-02
25 7.0574066259719931e-02 4.7738855789510749e-03 -4.6746928071330643e-02
26 -5.0012323977413009e-02 -1.4919205052782003e-01 1.2835423785227032e-01
27 4.6693855278230161e-02 -4.3926905018267671e-03 -1.5097765818073844e-03
28 1.1103730609808571e-02 5.8020761280684265e-02 7.3177666578219974e-02
29 4.8063412527103180e-02 1.0769074559895483e-01 -1.8637969627234715e-03
30 -4.2307197338881525e-02 -2.9602719505751475e-02 -8.4192072289735478e-02
31 -2.2008710097816863e-02 -1.1651727431063712e-01 7.4819836125210509e-02
32 -1.9493695773256986e-01 -6.5615632500831411e-02 -2.2932304811643992e-02
...

91
unittest/force-styles/tests/atomic-pair-table_spline.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:47:29 202
epsilon: 5e-13
prerequisites: ! |
pair table
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: table spline 10000
pair_coeff: ! |
1 1 ${input_dir}/pair_table_beck.txt beck_1_1
1 2 ${input_dir}/pair_table_beck.txt beck_1_1
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66849237317226
init_coul: 0
init_stress: ! |2-
6.1946491697735437e+00 6.0610401365658024e+00 5.8874025724620429e+00 2.0726580316940962e-01 -2.1210361695457737e-02 -8.9415208770840096e-02
init_forces: ! |2
1 1.3461900166603218e-02 6.5533756921056424e-02 1.4237872357245411e-02
2 -2.2001295274018444e-02 -7.7577892895343906e-02 4.8895379860549121e-02
3 -3.8355321598214184e-02 1.8998901399717005e-01 -4.8534413942792565e-02
4 2.0908396793481509e-02 -9.9066117521727070e-03 -5.2618403012712124e-02
5 5.6008413316644114e-02 1.4266663667152152e-01 3.5487859843299545e-02
6 4.1552391358114872e-02 2.9642295673519448e-02 -6.9640527234652461e-03
7 -6.4155546133542837e-02 8.9301753561023003e-02 -1.0225594515349757e-02
8 -6.8587453028246703e-02 -6.0829070542048190e-02 4.4680193619080481e-02
9 1.4366068063822880e-02 -5.5192738935146854e-02 -2.8199665411938767e-02
10 -3.2697019980711756e-02 -1.4472840813665638e-01 -1.1516072254520793e-01
11 -4.0401272804121854e-02 -5.0402863668631913e-02 4.2969197904076183e-02
12 3.0908680631425673e-02 -8.8120244487072494e-02 -3.9791730686956463e-03
13 -1.8590573588915013e-02 2.4570208722629043e-02 -4.7073683697064536e-02
14 5.6668374919472228e-02 -1.8707913260279440e-02 7.0129358194749039e-02
15 -3.1927219149443416e-02 3.1638287874549260e-02 -2.8162304610562044e-02
16 1.1004228625210850e-01 -9.1784876878925489e-02 3.7455203664712555e-02
17 4.3874110434413707e-02 1.3058123184332987e-01 -1.6078470938548138e-03
18 -1.4775126775856298e-01 -3.5651201719208082e-02 -7.0713629953624360e-02
19 -1.5579381073821677e-01 -8.1556836647145553e-02 3.7492096227633373e-02
20 2.4262149455103726e-02 1.9762082500828778e-02 -3.4093995317030654e-02
21 1.6276229493138114e-01 5.0791551859706734e-02 4.3245301958938116e-03
22 2.9902891288209246e-03 -8.1966958449035843e-02 -1.1772410092696793e-02
23 4.6987757268038249e-02 1.2308546657800162e-01 -8.0566592682958557e-02
24 1.2795842291296708e-01 9.4726040785926641e-02 8.3748524809472952e-02
25 6.9925310941154381e-02 4.2197730528178625e-03 -4.6744097166442150e-02
26 -5.1856965388326640e-02 -1.5105237092347160e-01 1.2862892445018109e-01
27 4.6163842732722504e-02 -4.7145326827103505e-03 -2.0770802868259192e-04
28 1.1137379858917107e-02 5.7570783215990615e-02 7.3702487792676769e-02
29 4.8892657028303636e-02 1.0734409425986763e-01 -3.2134995127967849e-03
30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02
31 -2.0646215207926085e-02 -1.1590108886476506e-01 7.4785520470549566e-02
32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02
run_vdwl: 1.667273130413
run_coul: 0
run_stress: ! |2-
6.1925535687585693e+00 6.0572952105271769e+00 5.8826298841000604e+00 2.0544338949977917e-01 -2.2313078114848450e-02 -9.0766976514897041e-02
run_forces: ! |2
1 1.0239633061502058e-02 6.5143827221595174e-02 1.3356826587515483e-02
2 -2.2314719792140746e-02 -7.7524048417887792e-02 4.8999119168703323e-02
3 -3.9043356307568236e-02 1.8727112901323323e-01 -5.0358319574288206e-02
4 2.1555031522153656e-02 -9.6560578347078038e-03 -5.2219714561247452e-02
5 5.5684799810960112e-02 1.4098076857747269e-01 3.6430385068854737e-02
6 4.2103921190025241e-02 2.9054969033758940e-02 -8.0777612807259296e-03
7 -6.4964007703587665e-02 9.0824767825338215e-02 -1.1492723720965943e-02
8 -6.9887912879430303e-02 -6.1361831723537673e-02 4.5061147281770325e-02
9 1.5493100733112084e-02 -5.6306897360260899e-02 -2.9234346339233039e-02
10 -3.0007119234870205e-02 -1.4355108819988596e-01 -1.1246502096182201e-01
11 -4.0156584042997157e-02 -5.1238608709860869e-02 4.2111943089822509e-02
12 3.2215137999640264e-02 -8.8013573068877235e-02 -4.0049314316609446e-03
13 -1.9322692643690253e-02 2.3710729865779583e-02 -4.6453771618837091e-02
14 5.7508119522746703e-02 -1.5717550954823703e-02 6.8891636524075137e-02
15 -3.1551853579254628e-02 3.2002270904692251e-02 -2.7508263221790400e-02
16 1.0688913506500985e-01 -9.0842063672437995e-02 3.6419114766505958e-02
17 4.4576981599750799e-02 1.3022472720372444e-01 -7.5802573483000615e-04
18 -1.4789239369554841e-01 -3.4554795916705260e-02 -7.1472573328781749e-02
19 -1.5516657008010420e-01 -8.1733453599869749e-02 3.6527707427395764e-02
20 2.3565108550513952e-02 2.0131835710028016e-02 -3.4090223278000355e-02
21 1.6266310434046480e-01 4.8905845083266029e-02 4.9357148091662226e-03
22 3.9108125555495730e-03 -8.1159764595007206e-02 -1.0833146565530810e-02
23 4.9862133358188218e-02 1.2418637371342198e-01 -7.7818397024808514e-02
24 1.2773306535829987e-01 9.4426378198700950e-02 8.4499926668801975e-02
25 7.0365780658878857e-02 4.4772437288752168e-03 -4.6793953502009267e-02
26 -5.0367468278612715e-02 -1.4927976307827082e-01 1.2849283634143213e-01
27 4.6468158385616867e-02 -4.1893770730035470e-03 -1.3381218640924168e-03
28 1.1447647509745237e-02 5.8175457185785213e-02 7.3359279966104529e-02
29 4.7807504512594315e-02 1.0732100993527130e-01 -1.9887010850049803e-03
30 -4.2515398596597830e-02 -2.9914524234883048e-02 -8.4055979568242525e-02
31 -2.1955840630845491e-02 -1.1661294434426502e-01 7.4709133379083956e-02
32 -1.9494325826950429e-01 -6.5180990416658327e-02 -2.2830796417360581e-02
...

98
unittest/force-styles/tests/mol-pair-table.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 17:07:52 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: table linear 1000
pair_coeff: ! |
1 1 ${input_dir}/pair_table_lj_cut.txt lj_1_1
1 2 ${input_dir}/pair_table_lj_cut.txt lj_1_2
1 3 ${input_dir}/pair_table_lj_cut.txt lj_1_3
1 4 ${input_dir}/pair_table_lj_cut.txt lj_1_4
1 5 ${input_dir}/pair_table_lj_cut.txt lj_1_5
2 2 ${input_dir}/pair_table_lj_cut.txt lj_2_2
2 3 ${input_dir}/pair_table_lj_cut.txt lj_2_3
2 4 ${input_dir}/pair_table_lj_cut.txt lj_2_4
2 5 ${input_dir}/pair_table_lj_cut.txt lj_2_5
3 3 ${input_dir}/pair_table_lj_cut.txt lj_3_3
3 4 ${input_dir}/pair_table_lj_cut.txt lj_3_4
3 5 ${input_dir}/pair_table_lj_cut.txt lj_3_5
4 4 ${input_dir}/pair_table_lj_cut.txt lj_4_4
4 5 ${input_dir}/pair_table_lj_cut.txt lj_4_5
5 5 ${input_dir}/pair_table_lj_cut.txt lj_5_5
extract: ! ""
natoms: 29
init_vdwl: 756.641645798358
init_coul: 0
init_stress: ! |2-
2.2090340377185967e+03 2.2244453255747117e+03 4.7288126624664974e+03 -7.6403326905269398e+02 2.8082113929050504e+01 6.7633740837364439e+02
init_forces: ! |2
21 -7.4152834115258486e+01 -8.4097799952580075e+01 2.3159619440133380e+02
22 -1.1068613517882235e+02 -2.6823333923316500e+01 -1.7365467444566553e+02
23 1.8482904133388223e+02 1.1093264541659750e+02 -5.7930741636712071e+01
19 3.1933948922635905e-04 -2.3852967242197055e-04 1.7434557181616340e-03
18 -1.8861300062111192e-02 -3.3400052294502179e-02 3.0998859026254152e-02
20 -9.9899500683441750e-04 -1.0223083257768326e-03 3.6965867058990032e-04
28 -1.8537423924296499e+02 7.9666126830459447e+01 -1.2542634211727822e+02
4 -7.9160281367275722e+00 2.1475153087741110e+00 -5.6273386055724828e+00
10 5.3659703631942352e+02 -6.1638821121220133e+02 -1.8524754345847680e+02
11 -2.3998246191028687e+00 -6.0237447250432350e+00 -9.8493429965792298e+00
12 1.7521141359856628e+01 1.0629841850210417e+01 -7.9312291032117042e+00
14 -3.4254573458881881e+00 6.9454087271157916e-01 -8.8549490264531219e+00
3 -1.3601366655597215e+02 -3.8933969547126463e+02 -1.4673165295081574e+02
6 -8.3976623131970030e+02 9.7421656440040920e+02 1.1689035557011593e+03
7 5.9087836043818115e+01 -3.4067040950997404e+02 -1.7408617984623156e+03
15 -2.0812424842265748e-01 8.6236045287663003e+00 3.0626696691420956e+00
8 1.4404606696350953e+02 -1.1101530899074169e+02 3.9802209126866262e+02
9 8.1112222258717168e+01 8.7379022925008144e+01 3.5897466875849778e+02
16 4.6872469487658930e+02 -3.3472142759962014e+02 -1.2036108146826032e+03
17 -4.5876131348491481e+02 3.1932075524331395e+02 1.2202196485462191e+03
5 -2.5605507618514016e+00 -4.1184521759347588e+00 1.2369824594500452e+01
13 8.2458457495438626e+00 -3.2680411194697614e+00 -1.5173080370124606e-01
2 1.5875070222736517e+02 1.3063288077538610e+02 -1.8684429323195315e+02
1 -2.3000580006052314e+01 2.7192815329191200e+02 3.3414196848607327e+02
27 5.3953257632741014e+01 -2.3246330657484364e+02 9.3521822143445291e+01
29 1.3142887167232908e+02 1.5280375224826219e+02 3.1900088976429561e+01
24 3.6069363323679390e+01 -2.1770366344996296e+02 1.1410578468006614e+02
25 -1.5123846858732526e+02 2.4345575024648110e+01 -1.2714600914378309e+02
26 1.1515691479712817e+02 1.9334707687878640e+02 1.3017031466176082e+01
run_vdwl: 146.327829985032
run_coul: 0
run_stress: ! |2-
6.2914745307898283e+02 6.7439990734333583e+02 4.8382994180885322e+02 -3.2311602844067630e+02 -2.9168790037089135e+01 1.2280146536160866e+02
run_forces: ! |2
21 -9.8223704263420135e+00 -1.1937831142654984e+01 3.8747486275879332e+01
22 -1.8260879394786041e+01 -4.4231132834754163e+00 -2.9364817699370402e+01
23 2.8071936064676528e+01 1.6373759184425133e+01 -9.3702350107338450e+00
19 2.5604832046069535e-04 -2.4189898030892005e-04 1.6743691237745819e-03
18 -1.8054106711718410e-02 -3.1568964918282955e-02 2.9599553823736552e-02
20 -8.8390456832979493e-04 -9.1401459749508313e-04 3.6013486968785625e-04
28 -2.5002749675394742e+01 1.1546639020795190e+01 -1.6860888288423549e+01
4 -8.7521679338772564e+00 3.2350894298919783e+00 -6.3183019964749780e+00
10 6.3968310015089294e+01 -7.5154164336910185e+01 -7.5921779563234097e+01
11 -6.3974181801433527e+00 -8.2015044886741890e+00 -1.6623131445951760e+01
12 1.4375970778558539e+01 1.2183815698169100e+01 -8.2849268567516905e+00
14 -2.8220099744921270e+00 4.4312152330104282e-01 -7.1784838499077441e+00
3 -2.5170415829369691e+02 1.0807957243252388e+02 8.7902068634117185e+01
6 1.2021318256369948e+02 -1.0159989935597440e+02 -1.4455046866801038e+02
7 3.7064970613492512e+00 -1.0481522858827926e+01 -4.1617502928655071e+01
15 -4.0482676064288375e-01 8.2478176580999758e+00 3.1232194954592902e+00
8 -1.9012552812922401e+01 1.9341369900133493e+01 5.6061660162509632e+01
9 1.1002966844626583e+01 1.2955046425976752e+01 4.8964009756379951e+01
16 5.3215666467083004e+01 -6.8452018298715132e+01 1.6067414590921679e+01
17 -1.4543993736556850e+01 9.9518135650728148e+00 4.0557829246754260e+01
5 -1.7372909950509312e+00 -2.5663073053399832e+00 1.0327280945285382e+01
13 7.4327969687776196e+00 -2.8316539598264616e+00 -1.0441307986265116e-01
2 1.8402173670762625e+01 1.3899059683375182e+01 -2.2581973215530972e+01
1 1.3092386727121557e+01 8.0975258006863527e+01 6.0162717183582615e+01
27 3.0641658609965634e+00 -3.8727506359895912e+01 1.1409481341404170e+01
29 2.1946401102557179e+01 2.7187485766660277e+01 5.4471747925943950e+00
24 1.2590957134158188e+01 -3.6189602254037929e+01 2.3845923499083668e+01
25 -3.0061118850595161e+01 5.3993721695176697e+00 -2.5809444960387523e+01
26 1.7456807738003775e+01 3.0778628058022715e+01 1.9384675815059120e+00
...

2010
unittest/force-styles/tests/pair_table_beck.txt Normal file
View File

File diff suppressed because it is too large Load Diff

1029
unittest/force-styles/tests/pair_table_bitmap.txt Normal file
View File

File diff suppressed because it is too large Load Diff

15075
unittest/force-styles/tests/pair_table_lj_cut.txt Normal file
View File

File diff suppressed because it is too large Load Diff

13
unittest/formats/test_eim_potential_file_reader.cpp
View File

@ -1,3 +1,16 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "lammps.h"

13
unittest/formats/test_potential_file_reader.cpp
View File

@ -1,3 +1,16 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "potential_file_reader.h"

4
unittest/utils/CMakeLists.txt
View File

@ -5,3 +5,7 @@ add_test(Tokenizer test_tokenizer)
add_executable(test_utils test_utils.cpp)
target_link_libraries(test_utils PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
add_test(Utils test_utils)
add_executable(test_fmtlib test_fmtlib.cpp)
target_link_libraries(test_fmtlib PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest)
add_test(FmtLib test_fmtlib)

106
unittest/utils/test_fmtlib.cpp Normal file
View File

@ -0,0 +1,106 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "gtest/gtest.h"
#include "gmock/gmock.h"
#include "fmt/format.h"
#include <string>
#include <exception>
using namespace LAMMPS_NS;
using ::testing::Eq;
// this tests a subset of {fmt} that is most relevant to LAMMPS
TEST(FmtLib, insert_string) {
const char val[] = "word";
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word word"));
}
TEST(FmtLib, insert_int) {
const int val = 333;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word 333"));
}
TEST(FmtLib, insert_neg_int) {
const int val = -333;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word -333"));
}
TEST(FmtLib, insert_bigint) {
if (sizeof(bigint) == 4) GTEST_SKIP();
const bigint val = 9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word 9945234592"));
}
TEST(FmtLib, insert_neg_bigint) {
if (sizeof(bigint) == 4) GTEST_SKIP();
const bigint val = -9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word -9945234592"));
}
TEST(FmtLib, insert_tagint) {
if (sizeof(tagint) == 4) GTEST_SKIP();
const tagint val = 9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word 9945234592"));
}
TEST(FmtLib, insert_neg_tagint) {
if (sizeof(tagint) == 4) GTEST_SKIP();
const tagint val = -9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word -9945234592"));
}
TEST(FmtLib, insert_imageint) {
if (sizeof(imageint) == 4) GTEST_SKIP();
const imageint val = 9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word 9945234592"));
}
TEST(FmtLib, insert_neg_imageint) {
if (sizeof(imageint) == 4) GTEST_SKIP();
const imageint val = -9945234592L;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word -9945234592"));
}
TEST(FmtLib, insert_double) {
const double val = 1.5;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word 1.5"));
}
TEST(FmtLib, insert_neg_double) {
const double val = -1.5;
auto text = fmt::format("word {}",val);
ASSERT_THAT(text, Eq("word -1.5"));
}
TEST(FmtLib, int_for_double) {
const double val = -1.5;
ASSERT_THROW(fmt::format("word {:d}",val),std::exception);
}
TEST(FmtLib, double_for_int) {
const int val = 15;
ASSERT_THROW(fmt::format("word {:g}",val),std::exception);
}

17
unittest/utils/test_tokenizer.cpp
View File

@ -1,5 +1,18 @@
#include <gtest/gtest.h>
#include <gmock/gmock.h>
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "gtest/gtest.h"
#include "gmock/gmock.h"
#include "tokenizer.h"
using namespace LAMMPS_NS;

17
unittest/utils/test_utils.cpp
View File

@ -1,5 +1,18 @@
#include <gtest/gtest.h>
#include <gmock/gmock.h>
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "gtest/gtest.h"
#include "gmock/gmock.h"
#include "utils.h"
#include <string>