lammps

angle_table.txt

output endpoint gradient for some angle tabulations

2020-05-30 21:36:47 -04:00

angle-charmm.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

angle-class2_p6.yaml

reset force test references for Class2 angle styles

2021-12-21 11:28:26 -05:00

angle-class2.yaml

reset force test references for Class2 angle styles

2021-12-21 11:28:26 -05:00

angle-cosine_delta.yaml

tweak force test settings

2021-12-09 15:48:24 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-cosine_shift.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

angle-cosine_squared.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-cosine.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-cross.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-gaussian.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-harmonic.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

angle-hybrid.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-mm3.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-quartic.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

angle-table_linear.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-table_spline.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

angle-zero.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

atomic-pair-adp.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

atomic-pair-atm.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

atomic-pair-buck_coul_cut_qeq_point.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

atomic-pair-buck_coul_cut_qeq_shielded.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

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

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

atomic-pair-eam_fs.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

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

use comma consistently

2021-12-09 15:50:57 -05:00

atomic-pair-eim.yaml

tweak epsilon for portability with windows

2021-11-03 10:54:40 -04:00

atomic-pair-gauss.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

atomic-pair-hybrid-eam_fs.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

atomic-pair-hybrid-eam.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

atomic-pair-kim_lj.yaml

Adjust epsilon in force-style tests

2022-02-16 17:40:34 -05:00

atomic-pair-lj_relres.yaml

correct prerequisite

2021-07-28 12:11:35 -04:00

atomic-pair-meam_spline.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

atomic-pair-meam_sw_spline.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

atomic-pair-meam.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

atomic-pair-momb.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

atomic-pair-polymorphic_eam.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

atomic-pair-reaxff_lgvdw.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

atomic-pair-reaxff_noqeq.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

atomic-pair-reaxff_tabulate_flag.yaml

add unit test input

2022-03-04 16:04:04 -05:00

atomic-pair-reaxff_tabulate.yaml

skip force test requiring cp command

2022-02-03 16:13:07 -05:00

atomic-pair-reaxff-acks2_efield.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

atomic-pair-reaxff-acks2.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

atomic-pair-reaxff.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

bond-fene_expand.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-fene_nm.yaml

update unit test for renamed bond style

2021-12-06 16:35:20 -05:00

bond-fene.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-gaussian.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

bond-gromos.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-harmonic_shift_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-harmonic_shift.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-harmonic.yaml

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2021-02-26 23:16:51 -05:00

bond-hybrid.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-mm3.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-morse.yaml

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2021-02-26 23:16:51 -05:00

bond-nonlinear.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-quartic.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-table_linear.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-table_spline.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

bond-zero.yaml

recreate all yaml files with updated timestamps

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

randomize bilayer data file positions to make interlayer tests more reliable

2021-08-24 15:41:28 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-charmmfsw.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-class2.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-cosine_shift_exp.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-fourier.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-harmonic.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-helix.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-hybrid.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-multi_harmonic.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

dihedral-nharmonic.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-opls.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

dihedral-quadratic.yaml

Add some example tags for force style tests

2021-11-19 09:23:47 -05:00

dihedral-spherical.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

dihedral-table_cut_linear.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

dihedral-table_cut_spline.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

dihedral-table_linear.yaml

Add some example tags for force style tests

2021-11-19 09:23:47 -05:00

dihedral-table_spline.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

dihedral-zero.yaml

recreate all yaml files with updated timestamps

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_hybrid.yaml

add test for fix adapt with hybrid pair

2021-08-31 14:28:09 -04:00

fix-timestep-adapt_pair.yaml

small tweaks

2021-04-20 15:28:42 -04:00

fix-timestep-addforce_const.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-addforce_variable.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-addtorque_const.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-aveforce_variable.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

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

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-efield_const.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-efield_region.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-efield_variable.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-heat_region.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-heat.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-lineforce.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-momentum_chunk.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-momentum.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-nph_sphere.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-nph.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-npt_aniso.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-npt_iso.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-npt_sphere_aniso.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-npt_sphere_iso.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-npt_sphere_tri.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-npt_tri.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-nve_limit.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-nve_noforce.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-nvt_sphere.yaml

add timestepping unit tests for atom style sphere

2021-08-22 14:16:50 -04:00

fix-timestep-nvt.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-oneway.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-planeforce.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-press_berendsen_iso.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-python_move_nve.yaml

re-enable python module tests on windows

2022-01-30 16:48:11 -05:00

fix-timestep-rattle_angle.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-rattle_bond.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-restrain.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-rigid_group.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_molecule_tri.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_molecule.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nph_small.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nph.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_npt_small.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_npt.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nve_group.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nve_molecule.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nve_single.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nve_small.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nvt_small.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-rigid_nvt.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-rigid_single.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-rigid_small.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-setforce_const.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-setforce_region.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-setforce_variable.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-shake_angle.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-shake_bond.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-smd_couple.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

fix-timestep-smd_tether.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-spring_chunk.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-spring_couple.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-spring_rg.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-spring_self.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-spring_tether.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-temp_berendsen.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-temp_csld.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-temp_csvr.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-temp_rescale.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

fix-timestep-wall_harmonic_const.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

fix-timestep-wall_lj93_const.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-wall_lj126_const.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-wall_lj1043_const.yaml

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2021-02-26 23:16:51 -05:00

fix-timestep-wall_morse_const.yaml

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2021-02-26 23:16:51 -05:00

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

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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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

improper-distharm.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

improper-fourier.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

improper-harmonic.yaml

tweak force test settings

2021-12-09 15:48:24 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

improper-umbrella.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

kspace-ewald_tilted.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

kspace-ewald_tri.yaml

recreate all yaml files with updated timestamps

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

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-msm_nopbc.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-msm.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_ad.yaml

Skip kspace-pppm_ad test for kokkos_omp

2021-11-23 13:56:19 -05:00

kspace-pppm_cg_ad.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_cg_tiled.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_cg.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_dipole.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_disp_ad_only.yaml

tweak force test settings

2021-12-09 15:48:24 -05:00

kspace-pppm_disp_ad.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -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 slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_disp.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -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

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_stagger_tiled.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_stagger.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_tiled.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_tilted.yaml

tweak epsilon for passing test on macOS

2021-08-25 23:31:53 -04:00

kspace-pppm_tip4p_ad.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_tip4p_nozforce.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_tip4p_slab.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

kspace-pppm_tip4p.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -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

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-airebo_m00.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-airebo_m.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-airebo.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-bop_save.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-bop.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-comb3.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-comb.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-drip_real.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-drip.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-edip_multi.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -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

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-ilp-graphene-hbn.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-kolmogorov_crespi_full_notaper.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-kolmogorov_crespi_full.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-kolmogorov_crespi_z.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-lcbop.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

manybody-pair-lebedeva_z.yaml

Adjust epsilon in force-style test

2022-02-16 17:43:16 -05:00

manybody-pair-meam.yaml

tweak epsilon for portability with windows

2021-11-03 10:54:40 -04:00

manybody-pair-mliap_nn.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-mliap_snap_chem.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-mliap_snap_linear.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-mliap_snap_quadratic.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-mliap_so3.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-nb3b_harmonic.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -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

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

manybody-pair-polymorphic_tersoff.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

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

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

manybody-pair-rebo.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-snap_chem.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-snap.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

manybody-pair-sw-mod-maxdelcs.yaml

update test and add test using maxdelcs keyword with non-default values

2021-12-03 17:16:46 -05:00

manybody-pair-sw-mod-multi.yaml

update test and add test using maxdelcs keyword with non-default values

2021-12-03 17:16:46 -05:00

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

Disable tersoff with shift flag tests for kokkos_omp

2021-11-23 15:03:48 -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

Disable tersoff with shift flag tests for kokkos_omp

2021-11-23 15:03:48 -05:00

manybody-pair-tersoff_table.yaml

use comma consistently

2021-12-09 15:50:57 -05:00

manybody-pair-tersoff_zbl_shift.yaml

Disable tersoff with shift flag tests for kokkos_omp

2021-11-23 15:03:48 -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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-buck_mdf.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

Adjust epsilon in force-style tests

2022-02-16 17:40:34 -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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-coul_dsf.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -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

small tweak for mixed precision GPU runs

2021-10-16 07:28:16 -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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-coul_slater_cut.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-gauss.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-harmonic_cut.yaml

remove automatic generated tag

2022-01-30 07:08:15 -05:00

mol-pair-hybrid_multiple.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -05:00

mol-pair-hybrid-overlay.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -05:00

mol-pair-hybrid-scaled.yaml

Skip MolPairStyle:hybrid-scaled test for kokkos_omp

2021-11-23 14:28:59 -05:00

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -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

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -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

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_class2_coul_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_class2_coul_long_cs.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_class2_coul_long_soft.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_class2_coul_long.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_class2_coul_table_cs.yaml

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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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

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

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_cut_coul_dsf.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -05:00

mol-pair-lj_cut_coul_long_cs.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-lj_cut_coul_long_soft.yaml

adjust epsilon for -std=c++14 and add more unstable tags

2021-12-07 17:11:29 -05:00

mol-pair-lj_cut_coul_long.yaml

recreate all yaml files with updated timestamps

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-lj_cut_coul_table_cs.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-lj_cut_tip4p_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_cut_tip4p_long_soft.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-lj_cut_tip4p_long.yaml

tweak test epsilon for portability

2022-02-05 16:08:43 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_long_cut_coul_long.yaml

recreate all yaml files with updated timestamps

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

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-lj_table_coul_off.yaml

Adjust epsilon in force-style tests

2022-02-16 17:40:34 -05:00

mol-pair-lj_table_coul_table.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

mol-pair-lj_table_tip4p_long.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

mol-pair-lj_table_tip4p_table.yaml

add slow tag to about 60 tests that take about as much time as the 430 others

2021-11-19 15:59:19 -05:00

mol-pair-mie_cut.yaml

recreate all yaml files with updated timestamps

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_split.yaml

update unit test reference

2021-12-03 14:20:23 -05:00

mol-pair-nm_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-python_hybrid.yaml

re-enable python module tests on windows

2022-01-30 16:48:11 -05:00

mol-pair-python_lj.yaml

re-enable python module tests on windows

2022-01-30 16:48:11 -05:00

mol-pair-soft.yaml

Mark MolPairStyle:soft unstable

2022-02-17 12:58:30 -05:00

mol-pair-table.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -05:00

mol-pair-tip4p_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-tip4p_long_soft.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-tip4p_long.yaml

relax force test epsilon values a little for cross-platform tests

2021-08-27 14:57:31 -04:00

mol-pair-tip4p_table.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-ufm.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-wf_cut.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-yukawa.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -05:00

mol-pair-zbl.yaml

skip tests that fail with Kokkos+OpenMP

2022-02-07 16:15:32 -05:00

mol-pair-zero.yaml

recreate all yaml files with updated timestamps

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