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5d801e985fd78e631c928cb15aaa85be1529ab98
lammps/unittest/force-styles/tests
History
Axel Kohlmeyer cb19806020 update ReaxFF reference data due to use of more precise constants in fix qeq/reax
2021-08-23 20:34:44 -04:00
..
angle_table.txt
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
angle-charmm.yaml
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2021-02-26 23:16:51 -05:00
angle-class2_p6.yaml
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angle-class2.yaml
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2021-02-26 23:16:51 -05:00
angle-cosine_delta.yaml
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2021-02-26 23:16:51 -05:00
angle-cosine_periodic.yaml
avoid ambiguous precedence through using parentheses. update unit test reference
2021-04-08 09:29:18 -04:00
angle-cosine_shift_exp.yaml
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angle-cosine_shift.yaml
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angle-cosine_squared.yaml
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angle-cosine.yaml
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2021-02-26 23:16:51 -05:00
angle-cross.yaml
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2021-02-26 23:16:51 -05:00
angle-dipole.yaml
add unit test for angle style dipole
2021-08-22 11:49:29 -04:00
angle-fourier_simple.yaml
remove single precision floating point math and reformat
2021-07-04 18:24:46 -04:00
angle-fourier.yaml
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angle-gaussian.yaml
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angle-harmonic.yaml
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angle-hybrid.yaml
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angle-mm3.yaml
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angle-quartic.yaml
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angle-table_linear.yaml
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angle-table_spline.yaml
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angle-zero.yaml
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atomic-pair-adp.yaml
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atomic-pair-atm.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-beck.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
atomic-pair-born.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-buck_coul_cut_qeq_point.yaml
using GPU package is not compatible with fix qeq variants
2021-08-06 14:22:48 -04:00
atomic-pair-buck_coul_cut_qeq_shielded.yaml
using GPU package is not compatible with fix qeq variants
2021-08-06 14:22:48 -04:00
atomic-pair-colloid_multi_tri.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-colloid_multi.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-colloid_tiled_tri.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-colloid_tiled.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-colloid.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_alloy_real.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_alloy.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_cd_old.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_cd_real.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_cd.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_fs_real.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_fs.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_he_real.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_he.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam_real.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-eam.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
atomic-pair-edip.yaml
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atomic-pair-eim.yaml
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atomic-pair-gauss.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-hybrid-eam_fs.yaml
Merge branch 'master' into refactor-reaxff-parser
2021-04-20 20:52:18 -04:00
atomic-pair-hybrid-eam.yaml
Merge branch 'master' into refactor-reaxff-parser
2021-04-20 20:52:18 -04:00
atomic-pair-kim_lj.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-lj_relres.yaml
correct prerequisite
2021-07-28 12:11:35 -04:00
atomic-pair-meam_spline.yaml
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atomic-pair-meam_sw_spline.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-meam.yaml
rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
2021-06-29 16:59:05 -04:00
atomic-pair-momb.yaml
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2021-02-26 23:16:51 -05:00
atomic-pair-polymorphic_eam.yaml
fix up pair style polymorphic for pair_modify nofdotr
2021-07-11 19:19:41 -04:00
atomic-pair-reaxff_lgvdw.yaml
update ReaxFF reference data due to use of more precise constants in fix qeq/reax
2021-08-23 20:34:44 -04:00
atomic-pair-reaxff_noqeq.yaml
update ReaxFF reference data due to use of more precise constants in fix qeq/reax
2021-08-23 20:34:44 -04:00
atomic-pair-reaxff_tabulate.yaml
update ReaxFF reference data due to use of more precise constants in fix qeq/reax
2021-08-23 20:34:44 -04:00
atomic-pair-reaxff.yaml
update ReaxFF reference data due to use of more precise constants in fix qeq/reax
2021-08-23 20:34:44 -04:00
atomic-pair-table_bitmap.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
atomic-pair-table_linear.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
atomic-pair-table_lookup.yaml
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atomic-pair-table_spline.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
atomic-pair-yukawa_colloid.yaml
re-enable OpenMP testing for ReaxFF
2021-07-12 21:03:10 -04:00
bond_table.txt
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
bond-class2.yaml
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bond-fene_expand.yaml
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bond-fene.yaml
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bond-gaussian.yaml
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bond-gromos.yaml
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bond-harmonic_shift_cut.yaml
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bond-harmonic_shift.yaml
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bond-harmonic.yaml
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bond-hybrid.yaml
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bond-mm3.yaml
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bond-morse.yaml
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bond-nonlinear.yaml
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bond-quartic.yaml
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bond-table_linear.yaml
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bond-table_spline.yaml
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2021-02-26 23:16:51 -05:00
bond-zero.yaml
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2021-02-26 23:16:51 -05:00
data.airebo
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
data.bilayer
add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full
2021-08-15 19:07:57 -04:00
data.brownian
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
data.colloid
add tests for pair style colloid in variants in several neighbor list and comm variants
2020-08-03 16:16:56 -04:00
data.dipole
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
data.fourmol
add template files for testing dipolar pair styles and kspace styles
2021-08-21 19:18:21 -04:00
data.manybody
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
data.manybody-charge
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
data.metal
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
dihedral-charmm.yaml
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dihedral-charmmfsw.yaml
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dihedral-class2.yaml
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dihedral-cosine_shift_exp.yaml
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dihedral-fourier.yaml
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dihedral-harmonic.yaml
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dihedral-helix.yaml
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dihedral-hybrid.yaml
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dihedral-multi_harmonic.yaml
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dihedral-nharmonic.yaml
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dihedral-opls.yaml
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dihedral-quadratic.yaml
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2021-02-26 23:16:51 -05:00
dihedral-spherical.yaml
add unit test for dihedral style spherical
2021-08-22 11:28:32 -04:00
dihedral-table_cut_linear.yaml
small tweaks to pass unit tests on FreeBSD
2021-05-03 16:33:04 -04:00
dihedral-table_cut_spline.yaml
small tweaks to pass unit tests on FreeBSD
2021-05-03 16:33:04 -04:00
dihedral-table_linear.yaml
add unit test for dihedral styles table and table/cut
2021-03-23 08:07:35 -04:00
dihedral-table_spline.yaml
add unit test for dihedral styles table and table/cut
2021-03-23 08:07:35 -04:00
dihedral-zero.yaml
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2021-02-26 23:16:51 -05:00
dump.colloid
update colloid test template so it can handle different atom styles
2020-08-07 12:04:06 -04:00
fix-timestep-adapt_coul.yaml
relax epsilon some more
2021-04-06 13:36:27 -04:00
fix-timestep-adapt_pair.yaml
small tweaks
2021-04-20 15:28:42 -04:00
fix-timestep-addforce_const.yaml
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fix-timestep-addforce_variable.yaml
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fix-timestep-addtorque_const.yaml
add unit tests for fix addtorque
2021-08-22 14:27:38 -04:00
fix-timestep-addtorque_variable.yaml
add unit tests for fix addtorque
2021-08-22 14:27:38 -04:00
fix-timestep-aveforce_const.yaml
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fix-timestep-aveforce_variable.yaml
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fix-timestep-brownian.yaml
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
fix-timestep-drag.yaml
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fix-timestep-efield_const.yaml
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fix-timestep-efield_region.yaml
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fix-timestep-efield_variable.yaml
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fix-timestep-heat_region.yaml
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fix-timestep-heat.yaml
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fix-timestep-lineforce.yaml
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fix-timestep-momentum_chunk.yaml
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fix-timestep-momentum.yaml
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fix-timestep-nph_sphere.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-nph.yaml
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fix-timestep-npt_aniso.yaml
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fix-timestep-npt_iso.yaml
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fix-timestep-npt_sphere_aniso.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-npt_sphere_iso.yaml
add timestepping unit tests for atom style sphere
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fix-timestep-npt_sphere_tri.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-npt_tri.yaml
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fix-timestep-nve_limit.yaml
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fix-timestep-nve_noforce.yaml
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fix-timestep-nve_sphere_dipole_dlm.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-nve_sphere_dipole.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-nve_sphere.yaml
add timestepping unit tests for atom style sphere
2021-08-22 14:16:50 -04:00
fix-timestep-nve.yaml
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fix-timestep-nvt_sphere.yaml
add timestepping unit tests for atom style sphere
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fix-timestep-nvt.yaml
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fix-timestep-oneway.yaml
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fix-timestep-planeforce.yaml
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fix-timestep-press_berendsen_iso.yaml
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fix-timestep-python_move_nve.yaml
Add testcase for python/move
2021-03-24 18:58:46 -04:00
fix-timestep-rattle_angle.yaml
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fix-timestep-rattle_bond.yaml
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fix-timestep-restrain.yaml
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fix-timestep-rigid_group.yaml
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fix-timestep-rigid_molecule_tri.yaml
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fix-timestep-rigid_molecule.yaml
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fix-timestep-rigid_nph_small.yaml
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fix-timestep-rigid_nph.yaml
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fix-timestep-rigid_npt_small.yaml
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fix-timestep-rigid_npt.yaml
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fix-timestep-rigid_nve_group.yaml
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fix-timestep-rigid_nve_molecule.yaml
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fix-timestep-rigid_nve_single.yaml
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fix-timestep-rigid_nve_small.yaml
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fix-timestep-rigid_nvt_small.yaml
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fix-timestep-rigid_nvt.yaml
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fix-timestep-rigid_single.yaml
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fix-timestep-rigid_small.yaml
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fix-timestep-setforce_const.yaml
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fix-timestep-setforce_region.yaml
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fix-timestep-setforce_variable.yaml
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fix-timestep-shake_angle.yaml
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fix-timestep-shake_bond.yaml
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fix-timestep-smd_couple.yaml
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fix-timestep-smd_tether.yaml
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fix-timestep-spring_chunk.yaml
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fix-timestep-spring_couple.yaml
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fix-timestep-spring_rg.yaml
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fix-timestep-spring_self.yaml
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fix-timestep-spring_tether.yaml
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fix-timestep-temp_berendsen.yaml
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fix-timestep-temp_csld.yaml
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fix-timestep-temp_csvr.yaml
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fix-timestep-temp_rescale.yaml
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fix-timestep-wall_harmonic_const.yaml
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fix-timestep-wall_lj93_const.yaml
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fix-timestep-wall_lj126_const.yaml
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fix-timestep-wall_lj1043_const.yaml
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fix-timestep-wall_morse_const.yaml
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gen_angle_table.py
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
harmonic_dihedral.txt
add unit test for dihedral styles table and table/cut
2021-03-23 08:07:35 -04:00
improper-class2.yaml
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2021-02-26 23:16:51 -05:00
improper-cossq.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
improper-cvff.yaml
small unit test epsion tweaks for impropers
2021-03-13 20:48:34 -05:00
improper-distance.yaml
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2021-02-26 23:16:51 -05:00
improper-distharm.yaml
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2021-02-26 23:16:51 -05:00
improper-fourier.yaml
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2021-02-26 23:16:51 -05:00
improper-harmonic.yaml
small unit test epsion tweaks for impropers
2021-03-13 20:48:34 -05:00
improper-hybrid.yaml
small unit test epsion tweaks for impropers
2021-03-13 20:48:34 -05:00
improper-inversion_harmonic.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
improper-ring.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
improper-sqdistharm.yaml
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2021-02-26 23:16:51 -05:00
improper-umbrella.yaml
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2021-02-26 23:16:51 -05:00
improper-zero.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
in.airebo
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.bilayer
add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full
2021-08-15 19:07:57 -04:00
in.brownian
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
in.colloid
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.dipole
add template files for testing dipolar pair styles and kspace styles
2021-08-21 19:18:21 -04:00
in.empty
add test for pair style meam/sw/spline
2020-08-07 16:08:28 -04:00
in.fourmol
add missing coefficiencts to data file. no more need to set afterwards
2021-02-24 20:42:25 -05:00
in.manybody
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.manybody-charge
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.metal
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
kspace-ewald_dipole.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
kspace-ewald_disp_dipole.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
kspace-ewald_disp.yaml
add kspace tests with dipoles
2021-08-21 20:45:25 -04:00
kspace-ewald_nozforce.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-ewald_slab.yaml
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2021-02-26 23:16:51 -05:00
kspace-ewald_tri.yaml
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2021-02-26 23:16:51 -05:00
kspace-ewald.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-msm_cg.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
kspace-msm_nopbc.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
kspace-msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
kspace-pppm_ad.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_cg_ad.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_cg_tiled.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_cg.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-pppm_dipole.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
kspace-pppm_disp_ad_only.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_disp_ad.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_disp_only.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_disp_tip4p.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_disp.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_nozforce.yaml
no support for pppm on GPU (yet) with nozforce or triclinic cell
2021-03-01 22:14:35 -05:00
kspace-pppm_slab.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_stagger_tiled.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_stagger.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_tiled.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-pppm_tip4p_ad.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-pppm_tip4p_nozforce.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-pppm_tip4p_slab.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_tip4p.yaml
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2021-02-26 23:16:51 -05:00
kspace-pppm_tri.yaml
no support for pppm on GPU (yet) with nozforce or triclinic cell
2021-03-01 22:14:35 -05:00
kspace-pppm.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-scafacos_direct.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_ewald.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_fmm_tuned.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_fmm.yaml
update
2021-07-29 13:59:59 -04:00
kspace-scafacos_p2nfft.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
manybody-pair_edip_multi.yaml
update pair style unit test input files to be compatible with testing GPU package styles
2020-08-23 21:47:17 -04:00
manybody-pair-airebo_00.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-airebo_m00.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-airebo_m.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-airebo.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-bop_save.yaml
fix sign errors and pair_modify nofdotr behavior for pair style bop
2021-07-11 19:27:49 -04:00
manybody-pair-bop.yaml
fix sign errors and pair_modify nofdotr behavior for pair style bop
2021-07-11 19:27:49 -04:00
manybody-pair-comb3.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-comb.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-drip_real.yaml
flush tiny stresses to zero to avoid false positives when testing
2021-08-17 15:10:46 -04:00
manybody-pair-drip.yaml
flush tiny stresses to zero to avoid false positives when testing
2021-08-17 15:10:46 -04:00
manybody-pair-edip_multi.yaml
tweak epsilon to adjust for numeric noise when using pair_modify nofdotr
2021-04-27 08:29:21 -04:00
manybody-pair-extep.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-gw_zbl.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-gw.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-ilp-graphene-hbn_notaper.yaml
flush tiny stresses to zero to avoid false positives when testing
2021-08-17 15:10:46 -04:00
manybody-pair-ilp-graphene-hbn.yaml
small fixes
2021-08-17 16:13:01 -04:00
manybody-pair-kolmogorov_crespi_full_notaper.yaml
flush tiny stresses to zero to avoid false positives when testing
2021-08-17 15:10:46 -04:00
manybody-pair-kolmogorov_crespi_full.yaml
flush tiny stresses to zero to avoid false positives when testing
2021-08-17 15:10:46 -04:00
manybody-pair-lcbop.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-meam.yaml
rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
2021-06-29 16:59:05 -04:00
manybody-pair-mliap_nn.yaml
add YAML files for MLIAP nn and quadratic snap model input
2021-03-24 12:26:07 -04:00
manybody-pair-mliap_snap_chem.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-mliap_snap_linear.yaml
Merge branch 'master' into gpu-unittest
2021-04-06 14:45:06 -04:00
manybody-pair-mliap_snap_quadratic.yaml
add YAML files for MLIAP nn and quadratic snap model input
2021-03-24 12:26:07 -04:00
manybody-pair-mliap_so3.yaml
add unit test for MLIAP SO3 descriptor
2021-06-13 17:45:00 -04:00
manybody-pair-nb3b_harmonic.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-pace_product.yaml
plug memory leaks in USER-PACE
2021-06-20 21:29:49 -04:00
manybody-pair-pace_recursive.yaml
plug memory leaks in USER-PACE
2021-06-20 21:29:49 -04:00
manybody-pair-polymorphic_sw.yaml
seems we can use a tighter epsilon on the revised pair styles bop/polymorphic
2021-05-05 12:11:27 -04:00
manybody-pair-polymorphic_tersoff.yaml
seems we can use a tighter epsilon on the revised pair styles bop/polymorphic
2021-05-05 12:11:27 -04:00
manybody-pair-quip-sw.yaml
add quip SW potential file and corresponding unit test
2021-07-20 19:34:06 -04:00
manybody-pair-rann.yaml
add unit test for pair style rann
2021-06-20 22:14:06 -04:00
manybody-pair-rebo.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
manybody-pair-snap_chem.yaml
update SNAP unit tests for added extract keyword
2021-07-06 11:11:35 -04:00
manybody-pair-snap.yaml
update SNAP unit tests for added extract keyword
2021-07-06 11:11:35 -04:00
manybody-pair-sw-multi.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-sw.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-tersoff_mod_c_shift.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
manybody-pair-tersoff_mod_c.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-tersoff_mod_shift.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
manybody-pair-tersoff_mod.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-tersoff_shift.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
manybody-pair-tersoff_table.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-tersoff_zbl_shift.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
manybody-pair-tersoff_zbl.yaml
enable unit test runs on the GPU for tersoff and tersoff/zbl
2021-04-18 20:43:48 -04:00
manybody-pair-tersoff.yaml
Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
2021-05-14 17:21:18 -04:00
manybody-pair-vashishta_table.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
manybody-pair-vashishta.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-beck.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-born_coul_dsf_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-born_coul_dsf.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-born_coul_long_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-born_coul_long.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-born_coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-born_coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-born_coul_table_cs.yaml
skip GPU tests for a couple more tabulated coulomb tests
2021-04-07 14:11:25 -04:00
mol-pair-born_coul_wolf_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-born_coul_wolf.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-born.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-buck_coul_cut.yaml
Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
2021-05-14 17:21:18 -04:00
mol-pair-buck_coul_long_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_coul_long.yaml
Merge branch 'master' into gpu-unittest
2021-03-01 23:01:41 -05:00
mol-pair-buck_coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-buck_coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-buck_coul_table_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_coul_table.yaml
Merge branch 'master' into gpu-unittest
2021-03-01 23:01:41 -05:00
mol-pair-buck_long_coul_long.yaml
must always set pair_modify table (and table/disp) explicitly for long-range styles
2021-02-27 10:36:38 -05:00
mol-pair-buck_long_coul_off.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_long_cut_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-buck_mdf.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_table_coul_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_table_coul_off.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-buck_table_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-buck.yaml
Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
2021-05-14 17:21:18 -04:00
mol-pair-cosine_squared.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_cut_global.yaml
add pair style coul/cut/global and fix restart/data bugs in coul/cut
2021-04-10 00:25:00 -04:00
mol-pair-coul_cut_soft.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_cut.yaml
add pair style coul/cut/global and fix restart/data bugs in coul/cut
2021-04-10 00:25:00 -04:00
mol-pair-coul_debye.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_diel.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-coul_dsf.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_exclude.yaml
add unit test for pair style coul/exclude
2021-08-19 05:46:12 -04:00
mol-pair-coul_long_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_long_soft.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_long.yaml
tweak settings to pass OpenCL GPU tests in mixed precision
2021-08-22 10:50:28 -04:00
mol-pair-coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-coul_shield.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_slater_cut.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_slater_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_streitz_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_streitz_wolf.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_table_cs.yaml
skip GPU tests for a couple more tabulated coulomb tests
2021-04-07 14:11:25 -04:00
mol-pair-coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-coul_wolf_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-coul_wolf.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-dpd_tstat.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
mol-pair-dpd.yaml
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
2021-04-20 14:53:44 -04:00
mol-pair-e3b.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-gauss_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-gauss.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-hybrid_multiple.yaml
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
mol-pair-hybrid-overlay.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
mol-pair-hybrid-scaled.yaml
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
mol-pair-hybrid.yaml
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
mol-pair-lennard_mdf.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj96_cut.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_charmm_coul_charmm_implicit.yaml
tweak epsilon to adjust for numeric noise when using pair_modify nofdotr
2021-04-27 08:29:21 -04:00
mol-pair-lj_charmm_coul_charmm.yaml
enable GPU unit test for pair style lj/charmm/coul/charmm
2021-04-19 00:34:22 -04:00
mol-pair-lj_charmm_coul_long_soft.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_charmm_coul_long.yaml
tweak epsilon to adjust for numeric noise when using pair_modify nofdotr
2021-04-27 08:29:21 -04:00
mol-pair-lj_charmm_coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_charmm_coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_charmm_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_charmmfsw_coul_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_charmmfsw_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_class2_coul_cut_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_long_cs.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_long_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_table_cs.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_class2_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_class2_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_class2.yaml
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
mol-pair-lj_cubic.yaml
small unit test epsion tweaks for impropers
2021-03-13 20:48:34 -05:00
mol-pair-lj_cut_coul_cut_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_cut.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
mol-pair-lj_cut_coul_debye.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_dsf.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_long_cs.yaml
tweak epsilon to adjust for numeric noise when using pair_modify nofdotr
2021-04-27 08:29:21 -04:00
mol-pair-lj_cut_coul_long_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_cut_coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_cut_coul_table_cs.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_cut_coul_wolf.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_dipole_cut.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_cut_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_cut_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_tip4p_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_tip4p_long_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_cut_tip4p_long.yaml
skip a few more tests that crash with the GPU package (/w OpenCL)
2021-03-01 22:41:13 -05:00
mol-pair-lj_cut_tip4p_table.yaml
skip a few more tests that crash with the GPU package (/w OpenCL)
2021-03-01 22:41:13 -05:00
mol-pair-lj_cut.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_expand_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_expand_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_expand.yaml
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
2021-04-23 05:43:03 -04:00
mol-pair-lj_gromacs_coul_gromacs.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_gromacs.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_long_coul_long.yaml
must always set pair_modify table (and table/disp) explicitly for long-range styles
2021-02-27 10:36:38 -05:00
mol-pair-lj_long_coul_off.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_long_cut_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_long_cut_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_long_cut_tip4p_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-lj_long_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_long_tip4p_long.yaml
must always set pair_modify table (and table/disp) explicitly for long-range styles
2021-02-27 10:36:38 -05:00
mol-pair-lj_mdf.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_sdk_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_sdk_coul_msm_table.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_sdk_coul_msm.yaml
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
mol-pair-lj_sdk_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_sdk.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_sf_dipole_sf.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_smooth_linear.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_smooth.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_switch3_coulgauss_long.yaml
add force tests for USER-YAFF pair styles
2021-04-01 12:43:24 -04:00
mol-pair-lj_switch3_coulgauss_table.yaml
add force tests for USER-YAFF pair styles
2021-04-01 12:43:24 -04:00
mol-pair-lj_table_coul_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_table_coul_off.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_table_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-lj_table_tip4p_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-lj_table_tip4p_table.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-mie_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-mm3_switch3_coulgauss_long.yaml
add force tests for USER-YAFF pair styles
2021-04-01 12:43:24 -04:00
mol-pair-mm3_switch3_coulgauss_table.yaml
add force tests for USER-YAFF pair styles
2021-04-01 12:43:24 -04:00
mol-pair-morse_smooth_linear.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-morse_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-morse.yaml
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
mol-pair-nm_cut_coul_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-nm_cut_coul_long.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
mol-pair-nm_cut_coul_table.yaml
GPU package does not support tabulated long-range coulomb
2021-03-01 22:05:47 -05:00
mol-pair-nm_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-python_hybrid.yaml
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
mol-pair-python_lj.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-soft.yaml
tweak settings to pass OpenCL GPU tests in mixed precision
2021-08-22 10:50:28 -04:00
mol-pair-table.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-tip4p_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-tip4p_long_soft.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-tip4p_long.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-tip4p_table.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-ufm.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-wf_cut.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-yukawa.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-zbl.yaml
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2021-02-26 23:16:51 -05:00
mol-pair-zero.yaml
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2021-02-26 23:16:51 -05:00
pair_table_beck.txt
add unit conversion test files for styles with conversion in the compute function
2020-06-25 12:28:06 -04:00
pair_table_bitmap.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00
pair_table_lj_cut.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00
param.qeq2
add QEQ parameter file
2021-04-20 14:56:27 -04:00
py_nve.py
Add nve respa testcase for python/move
2021-03-25 20:34:25 -04:00
py_pot.py
add test for pair style python
2020-08-06 17:53:11 -04:00
reaxff.control
add test for reaxff using coulomb tabulation
2021-04-21 01:19:45 -04:00