Add testcase for python/move
This commit is contained in:
Richard Berger
@ -124,7 +124,7 @@ file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-tim
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foreach(TEST ${FIX_TIMESTEP_TESTS})
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string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
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add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
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set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
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set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
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endforeach()
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# dihedral style tester
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@ -518,9 +518,12 @@ TEST(FixTimestep, plain)
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// rigid fixes need work to test properly with r-RESPA.
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// fix nve/limit cannot work with r-RESPA
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// fix python/move implementation is missing library interface access to Repsa::step
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ifix = lmp->modify->find_fix("test");
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if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
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!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
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!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit") &&
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!utils::strmatch(lmp->modify->fix[ifix]->style, "^python/move")
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) {
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if (!verbose) ::testing::internal::CaptureStdout();
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cleanup_lammps(lmp, test_config);
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@ -0,0 +1,73 @@
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---
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lammps_version: 10 Mar 2021
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date_generated: Wed Mar 24 18:57:26 202
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epsilon: 9e-12
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prerequisites: ! |
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atom full
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fix python/move
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pre_commands: ! ""
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post_commands: ! |
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fix test all python/move py_nve.NVE
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input_file: in.fourmol
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natoms: 29
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run_pos: ! |2
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1 -2.7045559775384037e-01 2.4912159905679729e+00 -1.6695851791541885e-01
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2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
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3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01
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4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00
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5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01
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6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00
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7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
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8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01
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9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
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10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
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11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
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12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386229e+00
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13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
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14 2.6066963345543819e+00 -4.1789253965514150e-01 -2.6634003608794394e+00
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15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00
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16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616148e-02
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17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
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18 2.1369701704115704e+00 3.0158507413630606e+00 -3.5179348337215015e+00
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19 1.5355837136087378e+00 2.6255292355375675e+00 -4.2353987779879052e+00
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20 2.7727573005678776e+00 3.6923910449610169e+00 -3.9330842459133493e+00
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21 4.9040128073204299e+00 -4.0752348172957946e+00 -3.6210314709891711e+00
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22 4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00
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23 5.7439382849307599e+00 -3.5821957939275029e+00 -3.8766361295935821e+00
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24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00
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25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00
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26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00
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27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
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28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
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29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
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run_vel: ! |2
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1 8.1705744183262364e-03 1.6516406176274288e-02 4.7902264318912978e-03
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2 5.4501493445687759e-03 5.1791699408496334e-03 -1.4372931530376651e-03
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3 -8.2298292722385643e-03 -1.2926551614621381e-02 -4.0984181178163881e-03
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4 -3.7699042590093588e-03 -6.5722892098813799e-03 -1.1184640360133230e-03
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5 -1.1021961004346586e-02 -9.8906780939335987e-03 -2.8410737829284395e-03
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6 -3.9676663166400034e-02 4.6817061464710256e-02 3.7148491979476124e-02
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7 9.1033953013898580e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
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8 7.9064712058855707e-03 -3.3507254552631767e-03 3.4557098492564629e-02
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9 1.5644176117320923e-03 3.7365546102722164e-03 1.5047408822037646e-02
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10 2.9201446820573174e-02 -2.9249578745486147e-02 -1.5018077424322538e-02
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11 -4.7835961513517560e-03 -3.7481385134185206e-03 -2.3464104142290089e-03
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12 2.2696451841920521e-03 -3.4774154398129479e-04 -3.0640770327796806e-03
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13 2.7531740451953168e-03 5.8171061612840667e-03 -7.9467454022160518e-04
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14 3.5246182371994252e-03 -5.7939995585585468e-03 -3.9478431172751344e-03
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15 -1.8547943640122894e-03 -5.8554729942777743e-03 6.2938485140538649e-03
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16 1.8681499973445245e-02 -1.3262466204585335e-02 -4.5638651457003243e-02
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17 -1.2896269981100382e-02 9.7527665265956451e-03 3.7296535360836762e-02
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18 -8.0065794848261610e-04 -8.6270473212554395e-04 -1.4483040697508738e-03
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19 1.2452390836182623e-03 -2.5061097118772701e-03 7.2998631009712975e-03
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20 3.5930060229597042e-03 3.6938860309252966e-03 3.2322732687893028e-03
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21 -1.4689220370766550e-03 -2.7352129761527741e-04 7.0581624215243391e-04
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22 -7.0694199254630339e-03 -4.2577148924878554e-03 2.8079117614251796e-04
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23 6.0446963117374913e-03 -1.4000131614795382e-03 2.5819754847014255e-03
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24 3.1926367902287940e-04 -9.9445664749276438e-04 1.4999996959365452e-04
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25 1.3789754514814662e-04 -4.4335894884532569e-03 -8.1808136725080281e-04
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26 2.0485904035217549e-03 2.7813358633835984e-03 4.3245727149206692e-03
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27 4.5604120293369857e-04 -1.0305523026921137e-03 2.1188058381358511e-04
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28 -6.2544520861855116e-03 1.4127711176146942e-03 -1.8429821884794269e-03
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29 6.4110631534401762e-04 3.1273432719593867e-03 3.7253671105656715e-03
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...
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