lammps

angle_table.txt

output endpoint gradient for some angle tabulations

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

angle-charmm.yaml

recreate all yaml files with updated timestamps

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

angle-class2_p6.yaml

recreate all yaml files with updated timestamps

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

angle-class2.yaml

recreate all yaml files with updated timestamps

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

angle-cosine_delta.yaml

recreate all yaml files with updated timestamps

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

angle-cosine_periodic.yaml

recreate all yaml files with updated timestamps

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

angle-cosine_shift_exp.yaml

recreate all yaml files with updated timestamps

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

angle-cosine_shift.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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-fourier_simple.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

atomic-pair-atm.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-beck.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-born.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-colloid_multi_tri.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-colloid_multi.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-colloid_tiled_tri.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-colloid_tiled.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-colloid.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_alloy_real.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_alloy.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_cd_old.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_cd_real.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_cd.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_fs_real.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_fs.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_he_real.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_he.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam_real.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eam.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-edip.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-eim.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

atomic-pair-hybrid-eam.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-kim_lj.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-meam_c.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-meam_spline.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-meam_sw_spline.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

atomic-pair-reax_c_lgvdw.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-reax_c_noqeq.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-reax_c.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-table_bitmap.yaml

recreate all yaml files with updated timestamps

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

atomic-pair-table_linear.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

atomic-pair-yukawa_colloid.yaml

recreate all yaml files with updated timestamps

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

bond_table.txt

add endpoint gradients for two bond tables

2020-05-30 21:49:42 -04:00

bond-class2.yaml

recreate all yaml files with updated timestamps

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

bond-fene_expand.yaml

recreate all yaml files with updated timestamps

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

bond-fene.yaml

recreate all yaml files with updated timestamps

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

bond-gaussian.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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.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.fourmol

add missing coefficiencts to data file. no more need to set afterwards

2021-02-24 20:42:25 -05:00

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

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

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-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-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-drag.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

fix-timestep-momentum.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-nph.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-npt_aniso.yaml

recreate all yaml files with updated timestamps

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_tri.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-nve_limit.yaml

recreate all yaml files with updated timestamps

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.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-nvt.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-oneway.yaml

recreate all yaml files with updated timestamps

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

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-rattle_angle.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rattle_bond.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-restrain.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_group.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_molecule_tri.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_molecule.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_nph_small.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_nph.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_npt_small.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_npt.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_nve_single.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_nve_small.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-rigid_nvt_small.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

fix-timestep-setforce_region.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-setforce_variable.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-shake_angle.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-shake_bond.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

fix-timestep-spring_chunk.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-spring_couple.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-spring_rg.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-spring_self.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-spring_tether.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-temp_berendsen.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-temp_csld.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-temp_csvr.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-temp_rescale.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-wall_harmonic_const.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-wall_lj93_const.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-wall_lj126_const.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-wall_lj1043_const.yaml

recreate all yaml files with updated timestamps

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

fix-timestep-wall_morse_const.yaml

recreate all yaml files with updated timestamps

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

improper-class2.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

improper-hybrid.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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.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.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_disp.yaml

recreate all yaml files with updated timestamps

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

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_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

recreate all yaml files with updated timestamps

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

kspace-msm_nopbc.yaml

recreate all yaml files with updated timestamps

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

kspace-msm.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

kspace-pppm_cg_tiled.yaml

recreate all yaml files with updated timestamps

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_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

recreate all yaml files with updated timestamps

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

kspace-pppm_stagger_tiled.yaml

recreate all yaml files with updated timestamps

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

kspace-pppm_stagger.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

kspace-pppm_tip4p.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

manybody-pair-bop.yaml

recreate all yaml files with updated timestamps

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

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-edip_multi.yaml

recreate all yaml files with updated timestamps

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

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-lcbop.yaml

recreate all yaml files with updated timestamps

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

manybody-pair-meam_c.yaml

recreate all yaml files with updated timestamps

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

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.yaml

recreate all yaml files with updated timestamps

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

manybody-pair-nb3b_harmonic.yaml

recreate all yaml files with updated timestamps

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

manybody-pair-polymorphic_sw.yaml

recreate all yaml files with updated timestamps

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

manybody-pair-polymorphic_tersoff.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

manybody-pair-snap.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

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_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

recreate all yaml files with updated timestamps

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

manybody-pair-tersoff.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-born_coul_msm_table.yaml

fix typo

2021-03-01 22:28:23 -05:00

mol-pair-born_coul_msm.yaml

recreate all yaml files with updated timestamps

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

mol-pair-born_coul_table_cs.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-born.yaml

recreate all yaml files with updated timestamps

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

mol-pair-buck_coul_cut.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-buck_coul_msm_table.yaml

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

mol-pair-buck_coul_msm.yaml

recreate all yaml files with updated timestamps

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

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

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -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

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

recreate all yaml files with updated timestamps

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

mol-pair-cosine_squared.yaml

recreate all yaml files with updated timestamps

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

mol-pair-coul_cut_soft.yaml

recreate all yaml files with updated timestamps

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

mol-pair-coul_cut.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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_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

recreate all yaml files with updated timestamps

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

mol-pair-coul_msm_table.yaml

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

mol-pair-coul_msm.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

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

add skip test entries for tests failing to run for GPU or USER-INTEL

2021-03-01 21:43:38 -05:00

mol-pair-dpd.yaml

add skip test entries for tests failing to run for GPU or USER-INTEL

2021-03-01 21:43:38 -05:00

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-hybrid-overlay.yaml

add skip test entries for tests failing to run for GPU or USER-INTEL

2021-03-01 21:43:38 -05:00

mol-pair-hybrid.yaml

add skip test entries for tests failing to run for GPU or USER-INTEL

2021-03-01 21:43:38 -05:00

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_charmm_coul_charmm.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_charmm_coul_msm_table.yaml

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

mol-pair-lj_charmm_coul_msm.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_class2.yaml

add skip test entries for tests failing to run for GPU or USER-INTEL

2021-03-01 21:43:38 -05:00

mol-pair-lj_cubic.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_cut_coul_long_cs.yaml

recreate all yaml files with updated timestamps

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

mol-pair-lj_cut_coul_long_soft.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

mol-pair-lj_cut_coul_msm.yaml

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

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_soft.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_cut_tip4p_long.yaml

recreate all yaml files with updated timestamps

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

mol-pair-lj_cut_tip4p_table.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_gromacs_coul_gromacs.yaml

recreate all yaml files with updated timestamps

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

mol-pair-lj_gromacs.yaml

recreate all yaml files with updated timestamps

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_tip4p_long.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_sdk_coul_long.yaml

recreate all yaml files with updated timestamps

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

mol-pair-lj_sdk_coul_msm_table.yaml

GPU package does not support tabulated long-range coulomb

2021-03-01 22:05:47 -05:00

mol-pair-lj_sdk_coul_msm.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_smooth_linear.yaml

recreate all yaml files with updated timestamps

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

mol-pair-lj_smooth.yaml

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

mol-pair-lj_table_tip4p_table.yaml

recreate all yaml files with updated timestamps

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

mol-pair-mie_cut.yaml

recreate all yaml files with updated timestamps

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

mol-pair-morse_smooth_linear.yaml

recreate all yaml files with updated timestamps

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

mol-pair-morse_soft.yaml

recreate all yaml files with updated timestamps

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

mol-pair-morse.yaml

recreate all yaml files with updated timestamps

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

mol-pair-nm_cut_coul_cut.yaml

recreate all yaml files with updated timestamps

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

recreate all yaml files with updated timestamps

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

mol-pair-python_hybrid.yaml

recreate all yaml files with updated timestamps

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

mol-pair-python_lj.yaml

recreate all yaml files with updated timestamps

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

mol-pair-soft.yaml

recreate all yaml files with updated timestamps

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

mol-pair-table.yaml

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

recreate all yaml files with updated timestamps

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

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

recreate all yaml files with updated timestamps

2021-02-26 23:16:51 -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

py_pot.py

add test for pair style python

2020-08-06 17:53:11 -04:00