Evangelos Voyiatzis c66ca60f65 rename kw to k in improper-umbrella.yaml

2025-02-11 15:53:14 +02:00

..

1-1-1.table

…

1-1-2.table

…

angle_table.txt

…

angle-amoeba.yaml

unit test for extract() in angle-amoeba.yaml

2024-10-14 09:43:07 +02:00

angle-charmm.yaml

unit test for extract() in angle-charmm.yaml

2024-09-22 20:03:33 +02:00

angle-class2_p6.yaml

unit test for extract() in angle-class2_p6.yaml

2024-10-11 10:58:32 +02:00

angle-class2.yaml

unit test for extract() in angle-class2.yaml

2024-09-22 20:05:32 +02:00

angle-cosine_delta.yaml

skip failing numdiff tests for now

2024-01-13 04:26:08 -05:00

angle-cosine_periodic.yaml

unit test for extract() in angle-cosine_periodic.yaml

2024-09-22 20:24:26 +02:00

angle-cosine_shift_exp.yaml

…

angle-cosine_shift.yaml

…

angle-cosine_squared_restricted.yaml

unit test for extract() in angle-cosine_squared_restricted.yaml

2024-09-22 20:09:37 +02:00

angle-cosine_squared.yaml

add extract() function to angle style cosine/squared

2024-09-19 07:21:15 -04:00

angle-cosine.yaml

…

angle-cross.yaml

unit test for extract() in angle-cross.yaml

2024-10-12 15:19:08 +02:00

angle-dipole.yaml

unit test for extract() in angle-dipole.yaml

2024-09-22 20:06:17 +02:00

angle-fourier_simple.yaml

unit test for extract() in angle-fourier_simple.yaml

2024-09-22 20:23:32 +02:00

angle-fourier.yaml

unit test for extract() in angle-fourier.yaml

2024-09-22 20:22:43 +02:00

angle-gaussian.yaml

unit test for extract() in angle-gaussian.yaml

2024-10-11 19:49:24 +02:00

angle-harmonic.yaml

…

angle-hybrid.yaml

…

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

unit test for extract() in angle-mm3.yaml

2024-09-22 20:01:52 +02:00

angle-mwlc.yaml

added a unit test

2025-01-10 14:06:00 +08:00

angle-quartic.yaml

unit test for extract() in angle-quartic.yaml

2024-09-22 20:08:52 +02:00

angle-spica.yaml

unit test for extract() in angle-spica.yaml

2024-09-22 20:04:32 +02:00

angle-table_linear.yaml

skip numdiff tests for linear tables (for now?)

2024-01-12 19:00:07 -05:00

angle-table_spline.yaml

…

angle-zero.yaml

…

atomic-pair-adp.yaml

…

atomic-pair-atm.yaml

…

atomic-pair-beck.yaml

…

atomic-pair-born_gauss.yaml

…

atomic-pair-born.yaml

…

atomic-pair-buck_coul_cut_qeq_point.yaml

…

atomic-pair-buck_coul_cut_qeq_shielded.yaml

…

atomic-pair-colloid_multi_tri.yaml

…

atomic-pair-colloid_multi.yaml

…

atomic-pair-colloid_tiled_tri.yaml

…

atomic-pair-colloid_tiled.yaml

…

atomic-pair-colloid.yaml

…

atomic-pair-eam_alloy_real.yaml

…

atomic-pair-eam_alloy.yaml

…

atomic-pair-eam_cd_old.yaml

…

atomic-pair-eam_cd_real.yaml

…

atomic-pair-eam_cd.yaml

…

atomic-pair-eam_fs_real.yaml

…

atomic-pair-eam_fs.yaml

…

atomic-pair-eam_he_real.yaml

…

atomic-pair-eam_he.yaml

…

atomic-pair-eam_real.yaml

…

atomic-pair-eam.yaml

…

atomic-pair-edip.yaml

…

atomic-pair-eim.yaml

…

atomic-pair-gauss.yaml

…

atomic-pair-hybrid-eam_fs.yaml

…

atomic-pair-hybrid-eam.yaml

…

atomic-pair-kim_lj.yaml

…

atomic-pair-lepton_sphere.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

atomic-pair-lj_cut_sphere.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

atomic-pair-lj_expand_sphere.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

atomic-pair-lj_relres.yaml

…

atomic-pair-meam_2nn.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

atomic-pair-meam_ms.yaml

update unit test for change in MS-MEAM

2024-09-27 14:18:18 -04:00

atomic-pair-meam_sc.yaml

…

atomic-pair-meam_spline.yaml

…

atomic-pair-meam_sw_spline.yaml

…

atomic-pair-meam.yaml

…

atomic-pair-momb.yaml

…

atomic-pair-pedone.yaml

relax epsilon or mark unstable based on test results on non-x86 architectures

2024-09-16 00:34:28 -04:00

atomic-pair-polymorphic_eam.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

atomic-pair-reaxff_lgvdw.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

atomic-pair-reaxff_noqeq.yaml

…

atomic-pair-reaxff_tabulate_flag.yaml

…

atomic-pair-reaxff_tabulate.yaml

…

atomic-pair-reaxff-acks2_efield.yaml

…

atomic-pair-reaxff-acks2.yaml

…

atomic-pair-reaxff-qtpie.yaml

add unit test for qtpie/reaxff

2024-11-15 13:26:34 -05:00

atomic-pair-reaxff.yaml

…

atomic-pair-smatb_same.yaml

…

atomic-pair-smatb_single.yaml

…

atomic-pair-smatb.yaml

…

atomic-pair-sw_angle_table.yaml

…

atomic-pair-table_bitmap.yaml

…

atomic-pair-table_linear.yaml

…

atomic-pair-table_lookup.yaml

…

atomic-pair-table_spline.yaml

…

atomic-pair-threebody_table.yaml

…

atomic-pair-yukawa_colloid.yaml

…

bond_table.txt

…

bond-class2.yaml

unit test for extract() in bond-class2.yaml

2024-10-11 10:59:29 +02:00

bond-fene_expand.yaml

unit test for extract() in bond-fene_expand.yaml

2024-09-22 15:33:46 +02:00

bond-fene_nm.yaml

…

bond-fene.yaml

…

bond-gaussian.yaml

unit test for extract() in bond-gaussian.yaml

2024-10-11 19:48:18 +02:00

bond-gromos.yaml

…

bond-harmonic_restrain.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

bond-harmonic_shift_cut.yaml

update unit test

2024-09-19 05:03:37 -04:00

bond-harmonic_shift.yaml

update unit test

2024-09-16 21:04:22 -04:00

bond-harmonic.yaml

…

bond-hybrid.yaml

…

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

…

bond-mm3.yaml

unit test for extract() in bond-mm3.yaml

2024-09-22 15:31:01 +02:00

bond-morse.yaml

unit test for extract() in bond-morse.yaml

2024-10-11 11:01:57 +02:00

bond-nonlinear.yaml

unit test for extract() in bond-nonlinear.yaml

2024-10-11 11:02:55 +02:00

bond-quartic.yaml

…

bond-table_linear.yaml

skip numdiff tests for linear tables (for now?)

2024-01-12 19:00:07 -05:00

bond-table_spline.yaml

…

bond-zero.yaml

…

data.airebo

…

data.bilayer

…

data.brownian

…

data.cmap

add more crossterms to cmap unit test

2024-08-01 01:28:57 -04:00

data.colloid

…

data.conp

…

data.dielectric

…

data.dipole

…

data.fourmol

…

data.manybody

…

data.manybody-charge

…

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

restore dihedral test

2024-09-25 17:58:22 -04:00

dihedral-class2.yaml

…

dihedral-cosine_shift_exp.yaml

…

dihedral-cosine_squared_restricted.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

dihedral-fourier.yaml

…

dihedral-harmonic.yaml

…

dihedral-helix.yaml

…

dihedral-hybrid.yaml

re-enabled unit test

2024-07-29 15:12:16 -04:00

dihedral-lepton.yaml

…

dihedral-multi_harmonic.yaml

…

dihedral-nharmonic.yaml

…

dihedral-opls.yaml

…

dihedral-quadratic.yaml

…

dihedral-spherical.yaml

…

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

…

dump.colloid

…

fix-timestep-adapt_coul.yaml

…

fix-timestep-adapt_hybrid.yaml

…

fix-timestep-adapt_pair.yaml

…

fix-timestep-addforce_const.yaml

…

fix-timestep-addforce_variable.yaml

…

fix-timestep-addtorque_const.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-addtorque_variable.yaml

…

fix-timestep-aveforce_const.yaml

…

fix-timestep-aveforce_variable.yaml

…

fix-timestep-brownian.yaml

…

fix-timestep-deform_noremap.yaml

…

fix-timestep-deform_tri.yaml

…

fix-timestep-deform.yaml

…

fix-timestep-drag.yaml

…

fix-timestep-efield_const.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-efield_dipole_const.yaml

Merge branch 'develop' into alphataubio-kokkos-fixes

2024-10-12 20:09:59 -04:00

fix-timestep-efield_dipole_variable.yaml

Merge branch 'develop' into alphataubio-kokkos-fixes

2024-10-12 20:09:59 -04:00

fix-timestep-efield_lepton_region.yaml

correct dependency for efield/lepton tests

2025-01-29 20:52:34 -05:00

fix-timestep-efield_lepton.yaml

correct dependency for efield/lepton tests

2025-01-29 20:52:34 -05:00

fix-timestep-efield_region_block.yaml

add tests with region sphere

2024-10-09 18:06:24 -04:00

fix-timestep-efield_region_sphere.yaml

add tests with region sphere

2024-10-09 18:06:24 -04:00

fix-timestep-efield_tip4p_const.yaml

…

fix-timestep-efield_tip4p_variable.yaml

…

fix-timestep-efield_variable.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-gravity.yaml

Merge branch 'develop' into alphataubio-kokkos-fixes

2024-10-12 20:09:59 -04:00

fix-timestep-heat_region.yaml

…

fix-timestep-heat.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-lineforce.yaml

…

fix-timestep-momentum_chunk.yaml

…

fix-timestep-momentum.yaml

…

fix-timestep-move_linear.yaml

…

fix-timestep-move_rotate.yaml

…

fix-timestep-move_transrot.yaml

…

fix-timestep-move_variable.yaml

…

fix-timestep-move_wiggle.yaml

…

fix-timestep-nph_sphere.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-nph.yaml

…

fix-timestep-npt_aniso.yaml

…

fix-timestep-npt_iso.yaml

…

fix-timestep-npt_sphere_aniso.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-npt_sphere_iso.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-npt_sphere_tri.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-npt_tri.yaml

…

fix-timestep-nve_limit.yaml

…

fix-timestep-nve_noforce.yaml

…

fix-timestep-nve_sphere_dipole_dlm.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-nve_sphere_dipole.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-nve_sphere.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-nve.yaml

…

fix-timestep-nvt_drag.yaml

…

fix-timestep-nvt_mtk.yaml

…

fix-timestep-nvt_sphere.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-nvt-psllod.yaml

…

fix-timestep-nvt-sllod.yaml

…

fix-timestep-nvt.yaml

…

fix-timestep-oneway.yaml

…

fix-timestep-planeforce.yaml

…

fix-timestep-press_berendsen_iso.yaml

…

fix-timestep-python_move_nve.yaml

…

fix-timestep-rattle_angle.yaml

…

fix-timestep-rattle_bond.yaml

…

fix-timestep-recenter-coords.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-recenter-init.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-recenter-null.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-restrain.yaml

…

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

…

fix-timestep-setforce_region_block.yaml

add tests with region sphere

2024-10-09 18:06:24 -04:00

fix-timestep-setforce_region_sphere.yaml

add tests with region sphere

2024-10-09 18:06:24 -04:00

fix-timestep-setforce_variable.yaml

…

fix-timestep-shake_angle.yaml

…

fix-timestep-shake_bond.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-smd_couple.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-smd_tether.yaml

…

fix-timestep-spring_chunk.yaml

…

fix-timestep-spring_couple.yaml

…

fix-timestep-spring_rg.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-spring_self_atom.yaml

support providing spring constant as equal or atom style variable

2024-11-15 14:12:19 -05:00

fix-timestep-spring_self_equal.yaml

support providing spring constant as equal or atom style variable

2024-11-15 14:12:19 -05:00

fix-timestep-spring_self.yaml

…

fix-timestep-spring_tether.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-temp_berendsen.yaml

…

fix-timestep-temp_csld.yaml

…

fix-timestep-temp_csvr.yaml

…

fix-timestep-temp_rescale.yaml

…

fix-timestep-wall_harmonic_const.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-wall_lepton_const.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-wall_lj93_const.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-wall_lj126_const.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

fix-timestep-wall_lj1043_const.yaml

…

fix-timestep-wall_morse_const.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-wall_reflect.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-wall_region_harmonic.yaml

Update fix-timestep-wall_region_harmonic.yaml

2024-10-03 18:19:53 -04:00

fix-timestep-wall_region_lj93.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-wall_region_lj126.yaml

Update fix-timestep-wall_region_lj126.yaml

2024-10-03 18:18:02 -04:00

fix-timestep-wall_region_lj1043.yaml

Update fix-timestep-wall_region_lj1043.yaml

2024-10-03 18:17:39 -04:00

fix-timestep-wall_region_morse.yaml

Update fix-timestep-wall_region_morse.yaml

2024-10-03 18:16:41 -04:00

fix-timestep-wall_region_sphere.yaml

remove "tags: generated"

2024-10-07 17:56:59 -04:00

fix-timestep-wall_table_linear.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

fix-timestep-wall_table_spline.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

gauss_exp.txt

add unit test for qtpie/reaxff

2024-11-15 13:26:34 -05:00

gen_angle_table.py

…

harmonic_dihedral.txt

…

improper-class2.yaml

rename k0 to k in improper-class2.yaml

2025-02-11 15:42:30 +02:00

improper-cossq.yaml

change chi to chi0 in improper-cossq.yaml

2025-02-10 18:42:07 +02:00

improper-cvff.yaml

rename sign and multiplicity in improper-cvff.yaml

2025-02-11 15:48:50 +02:00

improper-distance.yaml

Update unit test in improper-distance.yaml

2025-02-06 21:17:27 +02:00

improper-distharm.yaml

change chi to d0 in improper-distharm.yaml

2025-02-10 19:15:58 +02:00

improper-fourier.yaml

Update unit test in improper-fourier.yaml

2025-02-08 19:06:08 +02:00

improper-harmonic.yaml

change chi to chi0 in improper-harmonic.yaml

2025-02-10 18:34:15 +02:00

improper-hybrid.yaml

…

improper-inversion_harmonic.yaml

Update unit test in improper-inversion_harmonic.yaml

2025-02-06 21:20:41 +02:00

improper-ring.yaml

rename chi to theta0 in improper-ring.yaml

2025-02-10 20:18:13 +02:00

improper-sqdistharm.yaml

Update unit test in improper-sqdistharm.yaml

2025-02-06 21:18:53 +02:00

improper-umbrella.yaml

rename kw to k in improper-umbrella.yaml

2025-02-11 15:53:14 +02:00

improper-zero.yaml

…

in.airebo

…

in.bilayer

…

in.brownian

…

in.cmap

add cmap unit test

2024-07-31 12:59:24 -04:00

in.colloid

…

in.conp

…

in.dielectric

…

in.dipole

…

in.empty

…

in.fourmol

…

in.manybody

…

in.manybody-charge

…

in.metal

…

in.spica

update angle spica test

2024-06-08 21:57:24 -04:00

kspace-ewald_conp_charge.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

kspace-ewald_dipole.yaml

…

kspace-ewald_disp_dipole.yaml

…

kspace-ewald_disp.yaml

…

kspace-ewald_electrode_slab.yaml

…

kspace-ewald_nozforce.yaml

…

kspace-ewald_slab.yaml

…

kspace-ewald_tilted.yaml

…

kspace-ewald_tri.yaml

…

kspace-ewald.yaml

…

kspace-msm_cg.yaml

…

kspace-msm_dielectric.yaml

…

kspace-msm_nopbc.yaml

…

kspace-msm.yaml

…

kspace-pppm_ad.yaml

…

kspace-pppm_cg_ad.yaml

…

kspace-pppm_cg_tiled.yaml

…

kspace-pppm_cg.yaml

…

kspace-pppm_conp_charge.yaml

regenerate test reference data

2024-03-04 09:46:34 -05:00

kspace-pppm_dielectric.yaml

…

kspace-pppm_dipole.yaml

…

kspace-pppm_disp_ad_only.yaml

…

kspace-pppm_disp_ad.yaml

…

kspace-pppm_disp_dielectric.yaml

…

kspace-pppm_disp_only.yaml

…

kspace-pppm_disp_tip4p.yaml

…

kspace-pppm_disp.yaml

…

kspace-pppm_electrode_slab.yaml

…

kspace-pppm_nozforce.yaml

…

kspace-pppm_slab.yaml

…

kspace-pppm_stagger_tiled.yaml

…

kspace-pppm_stagger.yaml

…

kspace-pppm_tiled.yaml

…

kspace-pppm_tilted.yaml

…

kspace-pppm_tip4p_ad.yaml

…

kspace-pppm_tip4p_nozforce.yaml

…

kspace-pppm_tip4p_slab.yaml

…

kspace-pppm_tip4p.yaml

…

kspace-pppm_tri.yaml

…

kspace-pppm.yaml

…

kspace-scafacos_direct.yaml

…

kspace-scafacos_ewald.yaml

…

kspace-scafacos_fmm_tuned.yaml

…

kspace-scafacos_fmm.yaml

…

kspace-scafacos_p2nfft.yaml

…

manybody-pair_edip_multi.yaml

…

manybody-pair-airebo_00.yaml

…

manybody-pair-airebo_m00.yaml

…

manybody-pair-airebo_m.yaml

…

manybody-pair-airebo.yaml

…

manybody-pair-bop_save.yaml

…

manybody-pair-bop.yaml

…

manybody-pair-comb3.yaml

…

manybody-pair-comb.yaml

…

manybody-pair-dispersion_d3.yaml

adjust epsilon (again) for macOS on ARM

2025-01-14 20:48:43 -05:00

manybody-pair-drip_real.yaml

…

manybody-pair-drip.yaml

…

manybody-pair-edip_multi.yaml

…

manybody-pair-extep.yaml

…

manybody-pair-gw_zbl.yaml

…

manybody-pair-gw.yaml

…

manybody-pair-ilp-graphene-hbn_notaper.yaml

…

manybody-pair-ilp-graphene-hbn.yaml

…

manybody-pair-kolmogorov_crespi_full_notaper.yaml

…

manybody-pair-kolmogorov_crespi_full.yaml

…

manybody-pair-kolmogorov_crespi_z.yaml

…

manybody-pair-lcbop.yaml

…

manybody-pair-lebedeva_z.yaml

…

manybody-pair-meam_2nn.yaml

add tests for 2NN MEAM potentials

2024-08-12 23:48:06 -04:00

manybody-pair-meam.yaml

…

manybody-pair-mliap_nn.yaml

…

manybody-pair-mliap_snap_chem.yaml

…

manybody-pair-mliap_snap_linear.yaml

…

manybody-pair-mliap_snap_quadratic.yaml

…

manybody-pair-mliap_so3.yaml

…

manybody-pair-nb3b_harmonic.yaml

…

manybody-pair-pace_product.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

manybody-pair-pace_recursive.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

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

…

manybody-pair-polymorphic_tersoff.yaml

…

manybody-pair-quip-sw.yaml

…

manybody-pair-rann.yaml

…

manybody-pair-rebo.yaml

…

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

…

manybody-pair-snap.yaml

…

manybody-pair-sw_twobody.yaml

…

manybody-pair-sw_twothree.yaml

…

manybody-pair-sw-mod-maxdelcs.yaml

…

manybody-pair-sw-mod-multi.yaml

…

manybody-pair-sw-multi.yaml

…

manybody-pair-sw.yaml

…

manybody-pair-tersoff_mod_c_shift.yaml

…

manybody-pair-tersoff_mod_c.yaml

…

manybody-pair-tersoff_mod_shift.yaml

…

manybody-pair-tersoff_mod.yaml

…

manybody-pair-tersoff_shift.yaml

…

manybody-pair-tersoff_table.yaml

…

manybody-pair-tersoff_zbl_shift.yaml

…

manybody-pair-tersoff_zbl.yaml

…

manybody-pair-tersoff.yaml

update a few more tests for IntelLLVM

2024-10-05 03:37:33 -04:00

manybody-pair-uf3.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

manybody-pair-vashishta_table.yaml

…

manybody-pair-vashishta.yaml

…

mol-pair-beck.yaml

…

mol-pair-born_coul_dsf_cs.yaml

…

mol-pair-born_coul_dsf.yaml

…

mol-pair-born_coul_long_cs.yaml

…

mol-pair-born_coul_long.yaml

…

mol-pair-born_coul_msm_table.yaml

…

mol-pair-born_coul_msm.yaml

…

mol-pair-born_coul_table_cs.yaml

…

mol-pair-born_coul_wolf_cs.yaml

…

mol-pair-born_coul_wolf.yaml

…

mol-pair-born.yaml

…

mol-pair-buck_coul_cut.yaml

…

mol-pair-buck_coul_long_cs.yaml

…

mol-pair-buck_coul_long.yaml

…

mol-pair-buck_coul_msm_table.yaml

…

mol-pair-buck_coul_msm.yaml

…

mol-pair-buck_coul_table_cs.yaml

…

mol-pair-buck_coul_table.yaml

…

mol-pair-buck_long_coul_long.yaml

…

mol-pair-buck_long_coul_off.yaml

…

mol-pair-buck_long_cut_coul_long.yaml

…

mol-pair-buck_mdf.yaml

…

mol-pair-buck_table_coul_long.yaml

…

mol-pair-buck_table_coul_off.yaml

…

mol-pair-buck_table_coul_table.yaml

…

mol-pair-buck.yaml

…

mol-pair-cosine_squared.yaml

…

mol-pair-coul_ctip.yaml

remove redundant code

2024-09-10 21:49:21 -04:00

mol-pair-coul_cut_dielectric.yaml

…

mol-pair-coul_cut_global.yaml

…

mol-pair-coul_cut_soft.yaml

…

mol-pair-coul_cut.yaml

…

mol-pair-coul_debye.yaml

…

mol-pair-coul_diel.yaml

relax epsilon for IntelLLVM compiler

2024-10-05 02:41:03 -04:00

mol-pair-coul_dsf.yaml

…

mol-pair-coul_exclude.yaml

…

mol-pair-coul_long_cs.yaml

…

mol-pair-coul_long_dielectric.yaml

…

mol-pair-coul_long_soft.yaml

…

mol-pair-coul_long.yaml

…

mol-pair-coul_msm_table.yaml

…

mol-pair-coul_msm.yaml

…

mol-pair-coul_shield.yaml

…

mol-pair-coul_slater_cut.yaml

…

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

…

mol-pair-coul_streitz_wolf.yaml

…

mol-pair-coul_table_cs.yaml

…

mol-pair-coul_table_dielectric.yaml

…

mol-pair-coul_table.yaml

…

mol-pair-coul_wolf_cs.yaml

…

mol-pair-coul_wolf.yaml

…

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

…

mol-pair-dpd_ext.yaml

…

mol-pair-dpd_tstat.yaml

…

mol-pair-dpd.yaml

…

mol-pair-e3b.yaml

…

mol-pair-gauss_cut.yaml

…

mol-pair-gauss.yaml

…

mol-pair-harmonic_cut.yaml

…

mol-pair-hbond_dreiding_lj_angleoffset.yaml

relax epsilon for tests on ARM64

2025-02-03 22:19:12 -05:00

mol-pair-hbond_dreiding_lj.yaml

relax epsilon for tests on ARM64

2025-02-03 22:19:12 -05:00

mol-pair-hbond_dreiding_morse_angleoffset.yaml

relax epsilon for tests on ARM64

2025-02-03 22:19:12 -05:00

mol-pair-hbond_dreiding_morse.yaml

relax epsilon for tests on ARM64

2025-02-03 22:19:12 -05:00

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

re-enable KokkosOpenMP test

2024-10-07 20:07:09 -04:00

mol-pair-hybrid-overlay.yaml

re-enable KokkosOpenMP test

2024-10-07 20:07:09 -04:00

mol-pair-hybrid-scaled.yaml

…

mol-pair-hybrid.yaml

…

mol-pair-lennard_mdf.yaml

…

mol-pair-lepton_coul_long.yaml

…

mol-pair-lepton_coul.yaml

…

mol-pair-lepton_zbl.yaml

…

mol-pair-lepton.yaml

increase epsilon for passing tests on Linux ARM64

2025-01-21 01:45:49 -05:00

mol-pair-lj96_cut.yaml

…

mol-pair-lj_charmm_coul_charmm_implicit.yaml

…

mol-pair-lj_charmm_coul_charmm.yaml

…

mol-pair-lj_charmm_coul_long_soft.yaml

…

mol-pair-lj_charmm_coul_long.yaml

…

mol-pair-lj_charmm_coul_msm_table.yaml

…

mol-pair-lj_charmm_coul_msm.yaml

…

mol-pair-lj_charmm_coul_table.yaml

…

mol-pair-lj_charmmfsw_coul_charmmfsw.yaml

…

mol-pair-lj_charmmfsw_coul_long.yaml

…

mol-pair-lj_charmmfsw_coul_table.yaml

…

mol-pair-lj_class2_coul_cut_soft.yaml

…

mol-pair-lj_class2_coul_cut.yaml

…

mol-pair-lj_class2_coul_long_cs.yaml

…

mol-pair-lj_class2_coul_long_soft.yaml

…

mol-pair-lj_class2_coul_long.yaml

…

mol-pair-lj_class2_coul_table_cs.yaml

…

mol-pair-lj_class2_coul_table.yaml

…

mol-pair-lj_class2_soft.yaml

…

mol-pair-lj_class2.yaml

…

mol-pair-lj_cubic.yaml

…

mol-pair-lj_cut_coul_cut_dielectric.yaml

…

mol-pair-lj_cut_coul_cut_soft.yaml

skip tests that are unstable on GPU

2024-10-10 06:11:32 -04:00

mol-pair-lj_cut_coul_cut.yaml

…

mol-pair-lj_cut_coul_debye_dielectric.yaml

…

mol-pair-lj_cut_coul_debye.yaml

…

mol-pair-lj_cut_coul_dsf.yaml

…

mol-pair-lj_cut_coul_long_cs.yaml

…

mol-pair-lj_cut_coul_long_dielectric.yaml

…

mol-pair-lj_cut_coul_long_soft.yaml

skip tests that are unstable on GPU

2024-10-10 06:11:32 -04:00

mol-pair-lj_cut_coul_long.yaml

…

mol-pair-lj_cut_coul_msm_dielectric.yaml

…

mol-pair-lj_cut_coul_msm_table.yaml

…

mol-pair-lj_cut_coul_msm.yaml

…

mol-pair-lj_cut_coul_table_cs.yaml

…

mol-pair-lj_cut_coul_table_dielectric.yaml

…

mol-pair-lj_cut_coul_table.yaml

…

mol-pair-lj_cut_coul_wolf.yaml

…

mol-pair-lj_cut_dipole_cut.yaml

…

mol-pair-lj_cut_dipole_long.yaml

…

mol-pair-lj_cut_soft.yaml

…

mol-pair-lj_cut_tip4p_cut.yaml

…

mol-pair-lj_cut_tip4p_long_soft.yaml

…

mol-pair-lj_cut_tip4p_long.yaml

…

mol-pair-lj_cut_tip4p_table.yaml

…

mol-pair-lj_cut.yaml

…

mol-pair-lj_expand_coul_long.yaml

…

mol-pair-lj_expand_coul_table.yaml

…

mol-pair-lj_expand.yaml

…

mol-pair-lj_gromacs_coul_gromacs.yaml

…

mol-pair-lj_gromacs.yaml

…

mol-pair-lj_long_coul_long_dielectric.yaml

…

mol-pair-lj_long_coul_long.yaml

…

mol-pair-lj_long_coul_off.yaml

…

mol-pair-lj_long_cut_coul_long.yaml

…

mol-pair-lj_long_cut_dipole_long.yaml

…

mol-pair-lj_long_cut_tip4p_long.yaml

…

mol-pair-lj_long_dipole_long.yaml

…

mol-pair-lj_long_tip4p_long.yaml

…

mol-pair-lj_mdf.yaml

…

mol-pair-lj_sf_dipole_sf.yaml

…

mol-pair-lj_smooth_linear.yaml

…

mol-pair-lj_smooth.yaml

…

mol-pair-lj_spica_coul_long.yaml

…

mol-pair-lj_spica_coul_msm_table.yaml

…

mol-pair-lj_spica_coul_msm.yaml

…

mol-pair-lj_spica_coul_table.yaml

…

mol-pair-lj_spica.yaml

…

mol-pair-lj_switch3_coulgauss_long.yaml

…

mol-pair-lj_switch3_coulgauss_table.yaml

…

mol-pair-lj_table_coul_long.yaml

…

mol-pair-lj_table_coul_off.yaml

…

mol-pair-lj_table_coul_table.yaml

…

mol-pair-lj_table_tip4p_long.yaml

…

mol-pair-lj_table_tip4p_table.yaml

…

mol-pair-mie_cut.yaml

…

mol-pair-mm3_switch3_coulgauss_long.yaml

…

mol-pair-mm3_switch3_coulgauss_table.yaml

…

mol-pair-morse_smooth_linear.yaml

…

mol-pair-morse_soft.yaml

…

mol-pair-morse.yaml

…

mol-pair-nm_cut_coul_cut.yaml

…

mol-pair-nm_cut_coul_long.yaml

…

mol-pair-nm_cut_coul_table.yaml

…

mol-pair-nm_cut_split.yaml

…

mol-pair-nm_cut.yaml

…

mol-pair-python_hybrid.yaml

…

mol-pair-python_lj.yaml

…

mol-pair-soft.yaml

…

mol-pair-table.yaml

…

mol-pair-tip4p_cut.yaml

…

mol-pair-tip4p_long_soft.yaml

…

mol-pair-tip4p_long.yaml

adjust epsilon for arm64 platform

2024-04-10 18:05:21 -04:00

mol-pair-tip4p_table.yaml

…

mol-pair-ufm.yaml

…

mol-pair-wf_cut.yaml

…

mol-pair-yukawa.yaml

…

mol-pair-zbl.yaml

…

mol-pair-zero.yaml

…

pair_table_beck.txt

…

pair_table_bitmap.txt

…

pair_table_lj_cut.txt

…

param.qeq2

…

py_nve.py

…

py_pot.py

…

reaxff.control

…

spce2.3b

…

spce.sw

…

table_CG_CG_CG.txt

…

table_CG_CG.txt

…

wall.table

…