ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
60fe24acb47aa47b65da4f1331bce0fbab0d38e5
lammps/unittest/force-styles/tests
History
Axel Kohlmeyer 8111697882 relax epsilong to accommodate MSVC++
2024-08-13 01:08:57 -04:00
..
1-1-1.table
add unit tests
2022-06-01 15:31:49 -04:00
1-1-2.table
add unit tests
2022-06-01 15:31:49 -04:00
angle_table.txt
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
angle-amoeba.yaml
remove bogus "extract" data from angle style amoeba test
2023-01-05 23:43:19 -05:00
angle-charmm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-class2_p6.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-class2.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-cosine_delta.yaml
skip failing numdiff tests for now
2024-01-13 04:26:08 -05:00
angle-cosine_periodic.yaml
update unit test data for corrected angle style cosine/periodic
2024-01-12 18:45:10 -05:00
angle-cosine_shift_exp.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-cosine_shift.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-cosine_squared_restricted.yaml
add unit test inputs for new styles
2024-03-29 21:15:25 -04:00
angle-cosine_squared.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-cosine.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
angle-cross.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-dipole.yaml
add unit test for angle style dipole
2021-08-22 11:49:29 -04:00
angle-fourier_simple.yaml
skip failing numdiff tests for now
2024-01-13 04:26:08 -05:00
angle-fourier.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-gaussian.yaml
increase numdiff fudge factor so that individual epsilons need to be changed less
2024-01-13 10:33:13 -05:00
angle-harmonic.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
angle-hybrid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-lepton_nooffset.yaml
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
angle-lepton.yaml
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
angle-mm3.yaml
increase numdiff fudge factor so that individual epsilons need to be changed less
2024-01-13 10:33:13 -05:00
angle-quartic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-spica.yaml
small update for consistency
2024-06-22 20:33:44 -04:00
angle-table_linear.yaml
skip numdiff tests for linear tables (for now?)
2024-01-12 19:00:07 -05:00
angle-table_spline.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
angle-zero.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-adp.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-atm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-beck.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-born_gauss.yaml
make biga0 and r0 accessible via Pair::extract() and add pair style to table in fix adapt
2023-02-28 21:50:44 -05:00
atomic-pair-born.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-buck_coul_cut_qeq_point.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-buck_coul_cut_qeq_shielded.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-colloid_multi_tri.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-colloid_multi.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-colloid_tiled_tri.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-colloid_tiled.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-colloid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_alloy_real.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_alloy.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_cd_old.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_cd_real.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_cd.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_fs_real.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_fs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_he_real.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_he.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam_real.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eam.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-edip.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-eim.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-gauss.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-hybrid-eam_fs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-hybrid-eam.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-kim_lj.yaml
update unit test for presence of Pair::extract() function in pair style kim
2023-05-15 02:02:36 -04:00
atomic-pair-lepton_sphere.yaml
update
2023-04-07 18:19:18 -04:00
atomic-pair-lj_cut_sphere.yaml
rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
2023-04-06 08:18:56 -04:00
atomic-pair-lj_expand_sphere.yaml
implement lj/expand/sphere
2023-04-07 18:33:06 -04:00
atomic-pair-lj_relres.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-meam_2nn.yaml
relax epsilong to accommodate MSVC++
2024-08-13 01:08:57 -04:00
atomic-pair-meam_ms.yaml
restore correct formatting to meam_force.cpp and port changes to KOKKOS
2024-02-28 17:19:52 -05:00
atomic-pair-meam_sc.yaml
tweak for portability
2022-10-21 15:42:11 -04:00
atomic-pair-meam_spline.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-meam_sw_spline.yaml
fix incorrect floating point number (missing "e") in meam/sw/spline potential
2022-12-17 23:02:07 -05:00
atomic-pair-meam.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-momb.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-pedone.yaml
add OPENMP version and apply clang-format
2024-04-09 07:55:26 -04:00
atomic-pair-polymorphic_eam.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-reaxff_lgvdw.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
atomic-pair-reaxff_noqeq.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-reaxff_tabulate_flag.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-reaxff_tabulate.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-reaxff-acks2_efield.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
atomic-pair-reaxff-acks2.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-reaxff.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
atomic-pair-smatb_same.yaml
enforce only newton pair on with smatb pair styles. add unit tests
2022-04-27 18:08:05 -04:00
atomic-pair-smatb_single.yaml
enforce only newton pair on with smatb pair styles. add unit tests
2022-04-27 18:08:05 -04:00
atomic-pair-smatb.yaml
enforce only newton pair on with smatb pair styles. add unit tests
2022-04-27 18:08:05 -04:00
atomic-pair-sw_angle_table.yaml
Convert path to test inputs folder to native syntax on windows to make tests with file copying portable.
2022-08-06 22:46:52 -04:00
atomic-pair-table_bitmap.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-table_linear.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-table_lookup.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-table_spline.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
atomic-pair-threebody_table.yaml
Convert path to test inputs folder to native syntax on windows to make tests with file copying portable.
2022-08-06 22:46:52 -04:00
atomic-pair-yukawa_colloid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond_table.txt
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
bond-class2.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-fene_expand.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-fene_nm.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
bond-fene.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
bond-gaussian.yaml
remove bogus tags
2023-01-12 05:33:51 -05:00
bond-gromos.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
bond-harmonic_restrain.yaml
cosmetic
2023-03-08 00:25:08 -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
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-harmonic.yaml
update unit test files to implementation changes
2022-04-22 12:16:28 -04:00
bond-hybrid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-lepton_nooffset.yaml
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
bond-lepton.yaml
correctly compute offsets. update unit test files.
2022-12-22 09:59:55 -05:00
bond-mm3.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-morse.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-nonlinear.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-quartic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-table_linear.yaml
skip numdiff tests for linear tables (for now?)
2024-01-12 19:00:07 -05:00
bond-table_spline.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
bond-zero.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
data.airebo
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
data.bilayer
randomize bilayer data file positions to make interlayer tests more reliable
2021-08-24 15:41:28 -04:00
data.brownian
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
data.colloid
add tests for pair style colloid in variants in several neighbor list and comm variants
2020-08-03 16:16:56 -04:00
data.conp
ELECTRODE package
2022-02-10 11:33:38 +01:00
data.dielectric
add force test inputs for DIELECTRIC package styles
2022-08-26 05:25:02 -04:00
data.dipole
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
data.fourmol
add template files for testing dipolar pair styles and kspace styles
2021-08-21 19:18:21 -04:00
data.manybody
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
data.manybody-charge
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
data.metal
…
data.spica
angle-spica.yaml using in.spica and data.spica
2024-06-05 19:13:16 -04:00
dihedral-charmm.yaml
skip failing numdiff tests for now
2024-01-13 04:26:08 -05:00
dihedral-charmmfsw.yaml
import bugfix for dihedral style charmmfsw from PR #4190. Test passes.
2024-07-28 03:28:59 -04:00
dihedral-class2.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-cosine_shift_exp.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-cosine_squared_restricted.yaml
adjust test coeffs to be numerically stable
2024-04-13 11:43:30 -04:00
dihedral-fourier.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-harmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-helix.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-hybrid.yaml
re-enabled unit test
2024-07-29 15:12:16 -04:00
dihedral-lepton.yaml
add unit test for dihedral style lepton
2022-12-27 14:40:43 -05:00
dihedral-multi_harmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-nharmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-opls.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-quadratic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
dihedral-spherical.yaml
relax force test epsilon values a little for cross-platform tests
2021-08-27 14:57:31 -04:00
dihedral-table_cut_linear.yaml
skip numdiff tests for linear tables (for now?)
2024-01-12 19:00:07 -05:00
dihedral-table_cut_spline.yaml
increase numdiff fudge factor so that individual epsilons need to be changed less
2024-01-13 10:33:13 -05:00
dihedral-table_linear.yaml
skip numdiff tests for linear tables (for now?)
2024-01-12 19:00:07 -05:00
dihedral-table_spline.yaml
increase numdiff fudge factor so that individual epsilons need to be changed less
2024-01-13 10:33:13 -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-adapt_coul.yaml
add missing dependency
2022-09-10 02:19:34 -04:00
fix-timestep-adapt_hybrid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-adapt_pair.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-addforce_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-addforce_variable.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-addtorque_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-addtorque_variable.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-aveforce_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-aveforce_variable.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-brownian.yaml
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
fix-timestep-deform_noremap.yaml
add unit tests for fix deform and fix nvt with options
2023-01-05 23:01:52 -05:00
fix-timestep-deform_tri.yaml
add unit tests for fix deform and fix nvt with options
2023-01-05 23:01:52 -05:00
fix-timestep-deform.yaml
add unit tests for fix deform and fix nvt with options
2023-01-05 23:01:52 -05:00
fix-timestep-drag.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-efield_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-efield_region.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-efield_tip4p_const.yaml
add unit tests for fix efield/tip4p
2023-03-11 18:43:46 -05:00
fix-timestep-efield_tip4p_variable.yaml
make energy handling consistent for variable field
2023-03-11 18:56:29 -05:00
fix-timestep-efield_variable.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-heat_region.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-heat.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-lineforce.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-momentum_chunk.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-momentum.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-move_linear.yaml
add unit tests for fix move
2022-04-03 03:19:47 -04:00
fix-timestep-move_rotate.yaml
add unit tests for fix move
2022-04-03 03:19:47 -04:00
fix-timestep-move_transrot.yaml
add unit tests for fix move
2022-04-03 03:19:47 -04:00
fix-timestep-move_variable.yaml
add unit tests for fix move
2022-04-03 03:19:47 -04:00
fix-timestep-move_wiggle.yaml
add unit tests for fix move
2022-04-03 03:19:47 -04:00
fix-timestep-nph_sphere.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nph.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_aniso.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_iso.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_sphere_aniso.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_sphere_iso.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_sphere_tri.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-npt_tri.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nve_limit.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nve_noforce.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
fix-timestep-nve_sphere_dipole_dlm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nve_sphere_dipole.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nve_sphere.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nve.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nvt_drag.yaml
add unit tests for fix deform and fix nvt with options
2023-01-05 23:01:52 -05:00
fix-timestep-nvt_mtk.yaml
add unit tests for fix deform and fix nvt with options
2023-01-05 23:01:52 -05:00
fix-timestep-nvt_sphere.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-nvt-psllod.yaml
update unit test inputs
2023-01-03 17:23:40 -05:00
fix-timestep-nvt-sllod.yaml
update unit test inputs
2023-01-03 17:23:40 -05:00
fix-timestep-nvt.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-oneway.yaml
tweak epsilon to avoid failure on FreeBSD
2022-06-02 07:53:41 -04:00
fix-timestep-planeforce.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-press_berendsen_iso.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-python_move_nve.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-rattle_angle.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-rattle_bond.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-restrain.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-rigid_group.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_molecule_tri.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_molecule.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nph_small.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nph.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_npt_small.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_npt.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nve_group.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nve_molecule.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nve_single.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nve_small.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nvt_small.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_nvt.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_single.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-rigid_small.yaml
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
fix-timestep-setforce_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-setforce_region.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-setforce_variable.yaml
adjust epsilon for unit test on MacOS
2022-03-18 23:37:54 -04:00
fix-timestep-shake_angle.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-shake_bond.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-smd_couple.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-smd_tether.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-spring_chunk.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-spring_couple.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-spring_rg.yaml
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
fix-timestep-spring_self.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-spring_tether.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-temp_berendsen.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-temp_csld.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-temp_csvr.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-temp_rescale.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-wall_harmonic_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-wall_lepton_const.yaml
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -05:00
fix-timestep-wall_lj93_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-wall_lj126_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-wall_lj1043_const.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
fix-timestep-wall_morse_const.yaml
update unit test for correct fix wall/morse
2023-02-23 15:28:21 -05:00
fix-timestep-wall_region_harmonic_const.yaml
tweak settings
2022-09-08 23:55:56 -04:00
fix-timestep-wall_table_linear.yaml
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -05:00
fix-timestep-wall_table_spline.yaml
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -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
skip kokkos_omp tests for now since they are failing
2024-07-27 21:11:21 -04:00
improper-cossq.yaml
skip failing numdiff tests for now
2024-01-13 04:26:08 -05:00
improper-cvff.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-distance.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-distharm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-fourier.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-harmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-hybrid.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-inversion_harmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-ring.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-sqdistharm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-umbrella.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
improper-zero.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
in.airebo
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.bilayer
add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full
2021-08-15 19:07:57 -04:00
in.brownian
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
in.colloid
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.conp
Warning for mobile electrode atoms
2023-01-31 07:39:31 +00:00
in.dielectric
add force test inputs for DIELECTRIC package styles
2022-08-26 05:25:02 -04:00
in.dipole
add template files for testing dipolar pair styles and kspace styles
2021-08-21 19:18:21 -04:00
in.empty
add test for pair style meam/sw/spline
2020-08-07 16:08:28 -04:00
in.fourmol
add missing coefficiencts to data file. no more need to set afterwards
2021-02-24 20:42:25 -05:00
in.manybody
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.manybody-charge
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.metal
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
in.spica
update angle spica test
2024-06-08 21:57:24 -04:00
kspace-ewald_conp_charge.yaml
regenerate test reference data
2024-03-04 09:46:34 -05:00
kspace-ewald_dipole.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
kspace-ewald_disp_dipole.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
kspace-ewald_disp.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
kspace-ewald_electrode_slab.yaml
ELECTRODE package
2022-02-10 11:33:38 +01:00
kspace-ewald_nozforce.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-ewald_slab.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-ewald_tilted.yaml
tweak force test settings
2021-12-09 15:48:24 -05:00
kspace-ewald_tri.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-ewald.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-msm_cg.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-msm_dielectric.yaml
add force test inputs for DIELECTRIC package styles
2022-08-26 05:25:02 -04:00
kspace-msm_nopbc.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-msm.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_ad.yaml
Skip kspace-pppm_ad test for kokkos_omp
2021-11-23 13:56:19 -05:00
kspace-pppm_cg_ad.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_cg_tiled.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_cg.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_conp_charge.yaml
regenerate test reference data
2024-03-04 09:46:34 -05:00
kspace-pppm_dielectric.yaml
use_qscaled must be initialized in the constructor
2023-01-08 14:07:46 -05:00
kspace-pppm_dipole.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_disp_ad_only.yaml
tweak force test settings
2021-12-09 15:48:24 -05:00
kspace-pppm_disp_ad.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_disp_dielectric.yaml
use_qscaled must be initialized in the constructor
2023-01-08 14:07:46 -05:00
kspace-pppm_disp_only.yaml
add skip test entries for tests failing to run for GPU or USER-INTEL
2021-03-01 21:43:38 -05:00
kspace-pppm_disp_tip4p.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_disp.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_electrode_slab.yaml
ELECTRODE package
2022-02-10 11:33:38 +01:00
kspace-pppm_nozforce.yaml
no support for pppm on GPU (yet) with nozforce or triclinic cell
2021-03-01 22:14:35 -05:00
kspace-pppm_slab.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_stagger_tiled.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_stagger.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_tiled.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_tilted.yaml
tweak epsilon for passing test on macOS
2021-08-25 23:31:53 -04:00
kspace-pppm_tip4p_ad.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_tip4p_nozforce.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_tip4p_slab.yaml
update unit test reference data
2022-05-23 20:14:10 -04:00
kspace-pppm_tip4p.yaml
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
kspace-pppm_tri.yaml
no support for pppm on GPU (yet) with nozforce or triclinic cell
2021-03-01 22:14:35 -05:00
kspace-pppm.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
kspace-scafacos_direct.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_ewald.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_fmm_tuned.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
kspace-scafacos_fmm.yaml
update
2021-07-29 13:59:59 -04:00
kspace-scafacos_p2nfft.yaml
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
manybody-pair_edip_multi.yaml
update pair style unit test input files to be compatible with testing GPU package styles
2020-08-23 21:47:17 -04:00
manybody-pair-airebo_00.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-airebo_m00.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-airebo_m.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-airebo.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-bop_save.yaml
set masses from BOP potential files, update unit tests accordingly
2022-05-28 04:45:52 -04:00
manybody-pair-bop.yaml
set masses from BOP potential files, update unit tests accordingly
2022-05-28 04:45:52 -04:00
manybody-pair-comb3.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-comb.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-drip_real.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-drip.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-edip_multi.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-extep.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-gw_zbl.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-gw.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-ilp-graphene-hbn_notaper.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-ilp-graphene-hbn.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-kolmogorov_crespi_full_notaper.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-kolmogorov_crespi_full.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-kolmogorov_crespi_z.yaml
use comma consistently
2021-12-09 15:50:57 -05:00
manybody-pair-lcbop.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-lebedeva_z.yaml
Adjust epsilon in force-style test
2022-02-16 17:43:16 -05:00
manybody-pair-meam_2nn.yaml
add tests for 2NN MEAM potentials
2024-08-12 23:48:06 -04:00
manybody-pair-meam.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-mliap_nn.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-mliap_snap_chem.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-mliap_snap_linear.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-mliap_snap_quadratic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-mliap_so3.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-nb3b_harmonic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-pace_product.yaml
tweak to avoid test failure on FreeBSD
2022-06-19 06:38:14 -04:00
manybody-pair-pace_recursive.yaml
tweak to avoid test failure on FreeBSD
2022-06-19 06:38:14 -04:00
manybody-pair-pod.yaml
fix fdotr and update the force-styles unittest
2024-05-22 23:56:16 -04:00
manybody-pair-polymorphic_sw.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-polymorphic_tersoff.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-quip-sw.yaml
add quip SW potential file and corresponding unit test
2021-07-20 19:34:06 -04:00
manybody-pair-rann.yaml
adjust epsilon for -std=c++14 and add more unstable tags
2021-12-07 17:11:29 -05:00
manybody-pair-rebo.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-rebomos.yaml
no longer need to boost neighbor one in rebomos unit test
2024-02-23 16:48:03 -05:00
manybody-pair-snap_chem.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-snap.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-sw_twobody.yaml
add unit test input for hybrid twobody/threebody sw style
2022-07-02 18:32:23 -04:00
manybody-pair-sw_twothree.yaml
must not run hybrid styles with GPU package that use the same pair style twice
2022-07-02 21:24:25 -04:00
manybody-pair-sw-mod-maxdelcs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-sw-mod-multi.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-sw-multi.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-sw.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_mod_c_shift.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_mod_c.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_mod_shift.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_mod.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_shift.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_zbl_shift.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff_zbl.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-tersoff.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-uf3.yaml
Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file
2024-04-15 10:51:39 -04:00
manybody-pair-vashishta_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
manybody-pair-vashishta.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-beck.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_dsf_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_dsf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_long_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_msm_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_msm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_table_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_wolf_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born_coul_wolf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-born.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_long_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_msm_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_msm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_table_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_long_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_long_coul_off.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_long_cut_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_mdf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_table_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_table_coul_off.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck_table_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-buck.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-cosine_squared.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_cut_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-coul_cut_global.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_cut_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_cut.yaml
add pair style coul/cut/global and fix restart/data bugs in coul/cut
2021-04-10 00:25:00 -04:00
mol-pair-coul_debye.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_diel.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_dsf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_exclude.yaml
add unit test for pair style coul/exclude
2021-08-19 05:46:12 -04:00
mol-pair-coul_long_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_long_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-coul_long_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_msm_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_msm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_shield.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_slater_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_slater_long.yaml
relax epsilon for coul/slater long test a little for GPU forces
2023-12-11 18:51:09 -05:00
mol-pair-coul_streitz_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_streitz_wolf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_table_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_table_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_wolf_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-coul_wolf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-dpd_coul_slater_long.yaml
correct force style input
2024-06-19 10:40:19 -04:00
mol-pair-dpd_ext_tstat.yaml
update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
2022-12-25 19:23:22 -05:00
mol-pair-dpd_ext.yaml
update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
2022-12-25 19:23:22 -05:00
mol-pair-dpd_tstat.yaml
partial implementation for a fix to correctly apply exclusions with dpd pair styles
2022-12-18 11:38:07 -05:00
mol-pair-dpd.yaml
partial implementation for a fix to correctly apply exclusions with dpd pair styles
2022-12-18 11:38:07 -05:00
mol-pair-e3b.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-gauss_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-gauss.yaml
cosmetic
2023-02-10 05:09:22 -05:00
mol-pair-harmonic_cut.yaml
correct mixed up force and energy in pair style harmonic/cut
2022-03-17 12:18:36 -04:00
mol-pair-hybrid_molecular_lj_morse.yaml
add unit tests for pair style hybrid/molecular
2024-06-09 11:44:35 -04:00
mol-pair-hybrid_molecular.yaml
add unit tests for pair style hybrid/molecular
2024-06-09 11:44:35 -04:00
mol-pair-hybrid_multiple.yaml
skip tests that fail with Kokkos+OpenMP
2022-02-07 16:15:32 -05:00
mol-pair-hybrid-overlay.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-hybrid-scaled.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-hybrid.yaml
modify tests for hybrid pair styles to include some pair_coeff none settings
2021-04-19 08:51:53 -04:00
mol-pair-lennard_mdf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lepton_coul_long.yaml
skip tests for lepton pair styles with INTEL package
2023-01-31 23:17:50 -05:00
mol-pair-lepton_coul.yaml
skip tests for lepton pair styles with INTEL package
2023-01-31 23:17:50 -05:00
mol-pair-lepton_zbl.yaml
skip tests for lepton pair styles with INTEL package
2023-01-31 23:17:50 -05:00
mol-pair-lepton.yaml
change unit test to include expressions with constant force or potential
2024-01-18 11:06:52 -05:00
mol-pair-lj96_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_charmm_implicit.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_charmm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_long_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_msm_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_msm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmm_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmmfsw_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_charmmfsw_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_cut_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_long_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_long_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_table_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_class2.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cubic.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_cut_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_cut_coul_cut_soft.yaml
tweak epsilon
2023-12-17 21:22:33 -05:00
mol-pair-lj_cut_coul_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_debye_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_cut_coul_debye.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_dsf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_long_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_long_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_cut_coul_long_soft.yaml
tweak another epsilon for new GPU pair style
2023-12-11 23:18:08 -05:00
mol-pair-lj_cut_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_msm_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_cut_coul_msm_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_msm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_table_cs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_table_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_cut_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_coul_wolf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_dipole_cut.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_cut_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_cut_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_cut_tip4p_cut.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_cut_tip4p_long_soft.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_cut_tip4p_long.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_cut_tip4p_table.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_cut.yaml
correctly compute offsets. update unit test files.
2022-12-22 09:59:55 -05:00
mol-pair-lj_expand_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_expand_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_expand.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_gromacs_coul_gromacs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_gromacs.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_long_coul_long_dielectric.yaml
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
mol-pair-lj_long_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_long_coul_off.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_long_cut_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_long_cut_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_long_cut_tip4p_long.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_long_dipole_long.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_long_tip4p_long.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_mdf.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_sf_dipole_sf.yaml
update dipole data file with randomized dipole orientations
2021-08-21 20:50:16 -04:00
mol-pair-lj_smooth_linear.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_smooth.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_spica_coul_long.yaml
changed file and style names for lj/spica in unittest/force-styles/tests.
2022-07-08 18:41:50 +09:00
mol-pair-lj_spica_coul_msm_table.yaml
changed file and style names for lj/spica in unittest/force-styles/tests.
2022-07-08 18:41:50 +09:00
mol-pair-lj_spica_coul_msm.yaml
changed file and style names for lj/spica in unittest/force-styles/tests.
2022-07-08 18:41:50 +09:00
mol-pair-lj_spica_coul_table.yaml
changed file and style names for lj/spica in unittest/force-styles/tests.
2022-07-08 18:41:50 +09:00
mol-pair-lj_spica.yaml
changed file and style names for lj/spica in unittest/force-styles/tests.
2022-07-08 18:41:50 +09:00
mol-pair-lj_switch3_coulgauss_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_switch3_coulgauss_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_table_coul_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_table_coul_off.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_table_coul_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-lj_table_tip4p_long.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-lj_table_tip4p_table.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-mie_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-mm3_switch3_coulgauss_long.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-mm3_switch3_coulgauss_table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-morse_smooth_linear.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-morse_soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-morse.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-nm_cut_coul_cut.yaml
update unit tests for pair style bugfixes
2022-11-23 12:26:11 -05:00
mol-pair-nm_cut_coul_long.yaml
update unit tests for pair style bugfixes
2022-11-23 12:26:11 -05:00
mol-pair-nm_cut_coul_table.yaml
update unit tests for pair style bugfixes
2022-11-23 12:26:11 -05:00
mol-pair-nm_cut_split.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-nm_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-python_hybrid.yaml
re-enable python module tests on windows
2022-01-30 16:48:11 -05:00
mol-pair-python_lj.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-soft.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-table.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-tip4p_cut.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-tip4p_long_soft.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-tip4p_long.yaml
adjust epsilon for arm64 platform
2024-04-10 18:05:21 -04:00
mol-pair-tip4p_table.yaml
tag all TIP4P related pair style tests as unstable
2023-03-15 12:17:57 -04:00
mol-pair-ufm.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-wf_cut.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-yukawa.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-zbl.yaml
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
mol-pair-zero.yaml
recreate all yaml files with updated timestamps
2021-02-26 23:16:51 -05:00
pair_table_beck.txt
add unit conversion test files for styles with conversion in the compute function
2020-06-25 12:28:06 -04:00
pair_table_bitmap.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00
pair_table_lj_cut.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00
param.qeq2
add QEQ parameter file
2021-04-20 14:56:27 -04:00
py_nve.py
Add nve respa testcase for python/move
2021-03-25 20:34:25 -04:00
py_pot.py
add test for pair style python
2020-08-06 17:53:11 -04:00
reaxff.control
add test for reaxff using coulomb tabulation
2021-04-21 01:19:45 -04:00
spce2.3b
add unit tests
2022-06-01 15:31:49 -04:00
spce.sw
add unit tests
2022-06-01 15:31:49 -04:00
table_CG_CG_CG.txt
add unit tests
2022-06-01 15:31:49 -04:00
table_CG_CG.txt
add unit tests
2022-06-01 15:31:49 -04:00
wall.table
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -05:00