lammps

angle_table.txt

output endpoint gradient for some angle tabulations

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

angle-charmm.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

angle-class2_p6.yaml

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

angle-class2.yaml

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

angle-cosine_delta.yaml

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

angle-cosine_periodic.yaml

correct equilibrium angle computation for angle style cosine/periodic if b < 0

2021-03-22 16:26:50 -04:00

angle-cosine_shift_exp.yaml

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

angle-cosine_shift.yaml

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

angle-cosine_squared.yaml

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

angle-cosine.yaml

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

angle-cross.yaml

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

angle-fourier_simple.yaml

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

angle-fourier.yaml

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

angle-gaussian.yaml

yaml file for angle gaussian

2020-11-14 17:20:13 +01:00

angle-harmonic.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

angle-hybrid.yaml

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

angle-mm3.yaml

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

angle-quartic.yaml

relax some unit test epsilons, so the tests pass on MacOS

2021-01-29 18:48:05 -05:00

angle-table_linear.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

angle-table_spline.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

angle-zero.yaml

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

atomic-pair-adp.yaml

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

atomic-pair-atm.yaml

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

atomic-pair-beck.yaml

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

atomic-pair-born.yaml

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

atomic-pair-colloid_multi_tri.yaml

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

atomic-pair-colloid_multi.yaml

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

atomic-pair-colloid_tiled_tri.yaml

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

atomic-pair-colloid_tiled.yaml

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

atomic-pair-colloid.yaml

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

atomic-pair-eam_alloy_real.yaml

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

atomic-pair-eam_alloy.yaml

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

atomic-pair-eam_cd_old.yaml

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

atomic-pair-eam_cd_real.yaml

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

atomic-pair-eam_cd.yaml

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

atomic-pair-eam_fs_real.yaml

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

atomic-pair-eam_fs.yaml

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

atomic-pair-eam_he_real.yaml

add eam/he pair style to distribution

2021-01-13 22:24:44 -05:00

atomic-pair-eam_he.yaml

add eam/he pair style to distribution

2021-01-13 22:24:44 -05:00

atomic-pair-eam_real.yaml

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

atomic-pair-eam.yaml

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

atomic-pair-edip.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

atomic-pair-eim.yaml

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

atomic-pair-gauss.yaml

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

atomic-pair-hybrid-eam_fs.yaml

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

atomic-pair-hybrid-eam.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

atomic-pair-kim_lj.yaml

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

atomic-pair-lj_relres.yaml

update unit test reference

2021-02-28 23:33:05 -05:00

atomic-pair-meam_c.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

atomic-pair-meam_spline.yaml

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

atomic-pair-meam_sw_spline.yaml

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

atomic-pair-momb.yaml

update epsilon

2020-09-15 09:55:58 -04:00

atomic-pair-polymorphic_eam.yaml

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

atomic-pair-reax_c_lgvdw.yaml

relax some unit test epsilons, so the tests pass on MacOS

2021-01-29 18:48:05 -05:00

atomic-pair-reax_c_noqeq.yaml

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

atomic-pair-reax_c.yaml

tweak epsilon

2021-03-14 05:44:39 -04:00

atomic-pair-table_bitmap.yaml

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

atomic-pair-table_linear.yaml

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

atomic-pair-table_lookup.yaml

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

atomic-pair-table_spline.yaml

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

atomic-pair-yukawa_colloid.yaml

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

bond_table.txt

add endpoint gradients for two bond tables

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

bond-class2.yaml

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

bond-fene_expand.yaml

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

bond-fene.yaml

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

bond-gaussian.yaml

yaml file for bond gaussian

2020-11-14 16:52:26 +01:00

bond-gromos.yaml

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

bond-harmonic_shift_cut.yaml

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

bond-harmonic_shift.yaml

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

bond-harmonic.yaml

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

bond-hybrid.yaml

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

bond-mm3.yaml

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

bond-morse.yaml

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

bond-nonlinear.yaml

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

bond-quartic.yaml

add test for missing quartic bond style

2020-09-15 10:12:18 -04:00

bond-table_linear.yaml

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

bond-table_spline.yaml

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

bond-zero.yaml

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

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

update reference data

2021-02-24 19:34:39 -05:00

dihedral-charmmfsw.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-class2.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-cosine_shift_exp.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-fourier.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-harmonic.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-helix.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-hybrid.yaml

add tests for dihedral and improper style hybrid

2021-02-24 20:51:05 -05:00

dihedral-multi_harmonic.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-nharmonic.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-opls.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-quadratic.yaml

update reference data

2021-02-24 19:34:39 -05:00

dihedral-table_cut_linear.yaml

add unit test for dihedral styles table and table/cut

2021-03-23 08:07:35 -04:00

dihedral-table_cut_spline.yaml

add unit test for dihedral styles table and table/cut

2021-03-23 08:07:35 -04:00

dihedral-table_linear.yaml

add unit test for dihedral styles table and table/cut

2021-03-23 08:07:35 -04:00

dihedral-table_spline.yaml

add unit test for dihedral styles table and table/cut

2021-03-23 08:07:35 -04:00

dihedral-zero.yaml

update reference data

2021-02-24 19:34:39 -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

add tests for fix adapt with pairwise and coulomb interactions

2021-03-25 14:20:44 -04:00

fix-timestep-adapt_pair.yaml

add tests for fix adapt with pairwise and coulomb interactions

2021-03-25 14:20:44 -04:00

fix-timestep-addforce_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-addforce_variable.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-aveforce_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-aveforce_variable.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-drag.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-efield_const.yaml

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

fix-timestep-efield_region.yaml

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

fix-timestep-efield_variable.yaml

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

fix-timestep-heat_region.yaml

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

fix-timestep-heat.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-lineforce.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

fix-timestep-momentum_chunk.yaml

a few more unittest tweaks

2020-09-17 11:11:44 -04:00

fix-timestep-momentum.yaml

relax some unit test epsilons, so the tests pass on MacOS

2021-01-29 18:48:05 -05:00

fix-timestep-nph.yaml

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

fix-timestep-npt_aniso.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-npt_iso.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-npt_tri.yaml

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

fix-timestep-nve_limit.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-nve_noforce.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-nve.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-nvt.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-oneway.yaml

tweak epsilon for better compiler compatibility

2020-12-17 07:21:17 -05:00

fix-timestep-planeforce.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

fix-timestep-press_berendsen_iso.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-python_move_nve.yaml

Add testcase for python/move

2021-03-24 18:58:46 -04:00

fix-timestep-rattle_angle.yaml

a few more unittest tweaks

2020-09-17 11:11:44 -04:00

fix-timestep-rattle_bond.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-restrain.yaml

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

fix-timestep-rigid_group.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_molecule_tri.yaml

update rigid tests for new eigensolver

2020-09-15 22:47:52 -04:00

fix-timestep-rigid_molecule.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nph_small.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-rigid_nph.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_npt_small.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_npt.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nve_group.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nve_molecule.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nve_single.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nve_small.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nvt_small.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_nvt.yaml

update rigid tests for new eigensolver

2020-09-15 22:47:52 -04:00

fix-timestep-rigid_single.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-rigid_small.yaml

relax epsilon for rigid body integrators

2020-09-16 14:07:28 -04:00

fix-timestep-setforce_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-setforce_region.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

fix-timestep-setforce_variable.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-shake_angle.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-shake_bond.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-smd_couple.yaml

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

fix-timestep-smd_tether.yaml

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

fix-timestep-spring_chunk.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-spring_couple.yaml

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

fix-timestep-spring_rg.yaml

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

fix-timestep-spring_self.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-spring_tether.yaml

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

fix-timestep-temp_berendsen.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-temp_csld.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-temp_csvr.yaml

relax some unit test epsilons, so the tests pass on MacOS

2021-01-29 18:48:05 -05:00

fix-timestep-temp_rescale.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

fix-timestep-wall_harmonic_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-wall_lj93_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-wall_lj126_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-wall_lj1043_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

fix-timestep-wall_morse_const.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -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

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-cossq.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-cvff.yaml

small unit test epsion tweaks for impropers

2021-03-13 20:48:34 -05:00

improper-distance.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-distharm.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-fourier.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-harmonic.yaml

small unit test epsion tweaks for impropers

2021-03-13 20:48:34 -05:00

improper-hybrid.yaml

small unit test epsion tweaks for impropers

2021-03-13 20:48:34 -05:00

improper-inversion_harmonic.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-ring.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-sqdistharm.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-umbrella.yaml

update refrence data for impropers

2021-02-24 19:49:42 -05:00

improper-zero.yaml

correct input

2021-02-24 19:39:14 -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

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_nozforce.yaml

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_slab.yaml

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_tri.yaml

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.yaml

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-msm_cg.yaml

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-msm_nopbc.yaml

make MSM test w/o PBC run faster

2020-09-16 23:36:17 -04:00

kspace-msm.yaml

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-pppm_ad.yaml

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-pppm_cg_ad.yaml

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-pppm_cg_tiled.yaml

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-pppm_cg.yaml

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-pppm_disp_ad_only.yaml

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-pppm_disp_ad.yaml

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-pppm_disp_only.yaml

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-pppm_disp_tip4p.yaml

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-pppm_disp.yaml

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-pppm_nozforce.yaml

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-pppm_slab.yaml

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-pppm_stagger_tiled.yaml

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-pppm_stagger.yaml

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-pppm_tiled.yaml

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-pppm_tip4p_ad.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

kspace-pppm_tip4p_nozforce.yaml

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-pppm_tip4p_slab.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

kspace-pppm_tip4p.yaml

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-pppm_tri.yaml

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-pppm.yaml

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

manybody-pair_edip_multi.yaml

add test for pair style edip/multi

2020-08-07 16:32:53 -04:00

manybody-pair-airebo_00.yaml

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

manybody-pair-airebo_m00.yaml

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

manybody-pair-airebo_m.yaml

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

manybody-pair-airebo.yaml

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

manybody-pair-bop_save.yaml

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

manybody-pair-bop.yaml

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

manybody-pair-comb3.yaml

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

manybody-pair-comb.yaml

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

manybody-pair-edip_multi.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

manybody-pair-extep.yaml

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

manybody-pair-gw_zbl.yaml

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

manybody-pair-gw.yaml

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

manybody-pair-lcbop.yaml

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

manybody-pair-meam_c.yaml

a few more unittest tweaks

2020-09-17 11:11:44 -04:00

manybody-pair-mliap_nn.yaml

add YAML files for MLIAP nn and quadratic snap model input

2021-03-24 12:26:07 -04:00

manybody-pair-mliap_snap_chem.yaml

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

manybody-pair-mliap_snap_linear.yaml

add YAML files for MLIAP nn and quadratic snap model input

2021-03-24 12:26:07 -04:00

manybody-pair-mliap_snap_quadratic.yaml

add YAML files for MLIAP nn and quadratic snap model input

2021-03-24 12:26:07 -04:00

manybody-pair-nb3b_harmonic.yaml

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

manybody-pair-polymorphic_sw.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

manybody-pair-polymorphic_tersoff.yaml

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

manybody-pair-rebo.yaml

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

manybody-pair-snap_chem.yaml

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

manybody-pair-snap.yaml

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

manybody-pair-sw-multi.yaml

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

manybody-pair-sw.yaml

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

manybody-pair-tersoff_mod_c_shift.yaml

rebless unit test data for tersoff shift bugfix

2021-01-11 04:21:23 -05:00

manybody-pair-tersoff_mod_c.yaml

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

manybody-pair-tersoff_mod_shift.yaml

rebless unit test data for tersoff shift bugfix

2021-01-11 04:21:23 -05:00

manybody-pair-tersoff_mod.yaml

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

manybody-pair-tersoff_shift.yaml

rebless unit test data for tersoff shift bugfix

2021-01-11 04:21:23 -05:00

manybody-pair-tersoff_table.yaml

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

manybody-pair-tersoff_zbl_shift.yaml

rebless unit test data for tersoff shift bugfix

2021-01-11 04:21:23 -05:00

manybody-pair-tersoff_zbl.yaml

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

manybody-pair-tersoff.yaml

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

manybody-pair-vashishta_table.yaml

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

manybody-pair-vashishta.yaml

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

mol-pair-beck.yaml

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

mol-pair-born_coul_dsf_cs.yaml

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

mol-pair-born_coul_dsf.yaml

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

mol-pair-born_coul_long_cs.yaml

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

mol-pair-born_coul_long.yaml

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

mol-pair-born_coul_msm_table.yaml

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

mol-pair-born_coul_msm.yaml

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

mol-pair-born_coul_table_cs.yaml

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

mol-pair-born_coul_wolf_cs.yaml

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

mol-pair-born_coul_wolf.yaml

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

mol-pair-born.yaml

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

mol-pair-buck_coul_cut.yaml

test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00

mol-pair-buck_coul_long_cs.yaml

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

mol-pair-buck_coul_long.yaml

test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00

mol-pair-buck_coul_msm_table.yaml

test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00

mol-pair-buck_coul_msm.yaml

test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00

mol-pair-buck_coul_table_cs.yaml

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

mol-pair-buck_coul_table.yaml

test for extract parameters in unit tests

2021-02-28 11:59:17 -05:00

mol-pair-buck_long_coul_long.yaml

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

mol-pair-buck_long_coul_off.yaml

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

mol-pair-buck_long_cut_coul_long.yaml

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

mol-pair-buck_mdf.yaml

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

mol-pair-buck_table_coul_long.yaml

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

mol-pair-buck_table_coul_off.yaml

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

mol-pair-buck_table_coul_table.yaml

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

mol-pair-buck.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-cosine_squared.yaml

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

mol-pair-coul_cut_soft.yaml

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

mol-pair-coul_cut.yaml

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

mol-pair-coul_debye.yaml

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

mol-pair-coul_diel.yaml

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

mol-pair-coul_dsf.yaml

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

mol-pair-coul_long_cs.yaml

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

mol-pair-coul_long_soft.yaml

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

mol-pair-coul_long.yaml

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

mol-pair-coul_msm_table.yaml

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

mol-pair-coul_msm.yaml

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

mol-pair-coul_shield.yaml

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

mol-pair-coul_slater_cut.yaml

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

mol-pair-coul_slater_long.yaml

update epsilon

2020-09-15 09:55:58 -04:00

mol-pair-coul_streitz_long.yaml

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

mol-pair-coul_streitz_wolf.yaml

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

mol-pair-coul_table_cs.yaml

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

mol-pair-coul_table.yaml

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

mol-pair-coul_wolf_cs.yaml

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

mol-pair-coul_wolf.yaml

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

mol-pair-dpd_tstat.yaml

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

mol-pair-dpd.yaml

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

mol-pair-e3b.yaml

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

mol-pair-gauss_cut.yaml

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

mol-pair-gauss.yaml

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

mol-pair-hybrid-overlay.yaml

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

mol-pair-hybrid.yaml

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

mol-pair-lennard_mdf.yaml

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

mol-pair-lj96_cut.yaml

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

mol-pair-lj_charmm_coul_charmm_implicit.yaml

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

mol-pair-lj_charmm_coul_charmm.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-lj_charmm_coul_long_soft.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

mol-pair-lj_charmm_coul_long.yaml

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

mol-pair-lj_charmm_coul_msm_table.yaml

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

mol-pair-lj_charmm_coul_msm.yaml

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

mol-pair-lj_charmm_coul_table.yaml

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

mol-pair-lj_charmmfsw_coul_charmmfsw.yaml

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

mol-pair-lj_charmmfsw_coul_long.yaml

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

mol-pair-lj_charmmfsw_coul_table.yaml

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

mol-pair-lj_class2_coul_cut_soft.yaml

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

mol-pair-lj_class2_coul_cut.yaml

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

mol-pair-lj_class2_coul_long_cs.yaml

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

mol-pair-lj_class2_coul_long_soft.yaml

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

mol-pair-lj_class2_coul_long.yaml

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

mol-pair-lj_class2_coul_table_cs.yaml

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

mol-pair-lj_class2_coul_table.yaml

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

mol-pair-lj_class2_soft.yaml

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

mol-pair-lj_class2.yaml

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

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

update epsilon

2020-09-15 09:55:58 -04:00

mol-pair-lj_cut_coul_cut.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-lj_cut_coul_debye.yaml

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

mol-pair-lj_cut_coul_dsf.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-lj_cut_coul_long_cs.yaml

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

mol-pair-lj_cut_coul_long_soft.yaml

relax epsilon a little for passing cross-platform tests

2020-09-17 11:01:59 -04:00

mol-pair-lj_cut_coul_long.yaml

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

mol-pair-lj_cut_coul_msm_table.yaml

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

mol-pair-lj_cut_coul_msm.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-lj_cut_coul_table_cs.yaml

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

mol-pair-lj_cut_coul_table.yaml

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

mol-pair-lj_cut_coul_wolf.yaml

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

mol-pair-lj_cut_soft.yaml

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

mol-pair-lj_cut_tip4p_cut.yaml

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

mol-pair-lj_cut_tip4p_long_soft.yaml

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

mol-pair-lj_cut_tip4p_long.yaml

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

mol-pair-lj_cut_tip4p_table.yaml

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

mol-pair-lj_cut.yaml

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

mol-pair-lj_expand_coul_long.yaml

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

mol-pair-lj_expand_coul_table.yaml

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

mol-pair-lj_expand.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-lj_gromacs_coul_gromacs.yaml

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

mol-pair-lj_gromacs.yaml

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

mol-pair-lj_long_coul_long.yaml

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

mol-pair-lj_long_coul_off.yaml

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

mol-pair-lj_long_cut_coul_long.yaml

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

mol-pair-lj_long_cut_tip4p_long.yaml

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

mol-pair-lj_long_tip4p_long.yaml

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

mol-pair-lj_mdf.yaml

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

mol-pair-lj_sdk_coul_long.yaml

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

mol-pair-lj_sdk_coul_msm_table.yaml

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

mol-pair-lj_sdk_coul_msm.yaml

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

mol-pair-lj_sdk_coul_table.yaml

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

mol-pair-lj_sdk.yaml

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

mol-pair-lj_smooth_linear.yaml

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

mol-pair-lj_smooth.yaml

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

mol-pair-lj_table_coul_long.yaml

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

mol-pair-lj_table_coul_off.yaml

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

mol-pair-lj_table_coul_table.yaml

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

mol-pair-lj_table_tip4p_long.yaml

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

mol-pair-lj_table_tip4p_table.yaml

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

mol-pair-mie_cut.yaml

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

mol-pair-morse_smooth_linear.yaml

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

mol-pair-morse_soft.yaml

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

mol-pair-morse.yaml

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

mol-pair-nm_cut_coul_cut.yaml

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

mol-pair-nm_cut_coul_long.yaml

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

mol-pair-nm_cut_coul_table.yaml

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

mol-pair-nm_cut.yaml

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

mol-pair-python_hybrid.yaml

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

mol-pair-python_lj.yaml

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

mol-pair-soft.yaml

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

mol-pair-table.yaml

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

mol-pair-tip4p_cut.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-tip4p_long_soft.yaml

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

mol-pair-tip4p_long.yaml

relax some more unittest thresholds to reduce failures with crappy compilers

2020-12-15 20:37:14 -05:00

mol-pair-tip4p_table.yaml

relax some unit test epsilons, so the tests pass on MacOS

2021-01-29 18:48:05 -05:00

mol-pair-ufm.yaml

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

mol-pair-wf_cut.yaml

add unit test for wf/cut pair style

2021-01-28 03:48:39 -05:00

mol-pair-yukawa.yaml

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

mol-pair-zbl.yaml

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

mol-pair-zero.yaml

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

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_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