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d3392dba45365a87e3480365611bce1981c36a97
lammps/unittest/force-styles/tests
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Axel Kohlmeyer 169206790a small tweak
2020-07-07 10:29:43 -04:00
..
angle_table.txt
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
angle-charmm.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
angle-class2.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
angle-cosine_delta.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-cosine_periodic.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-cosine_shift_exp.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-cosine_shift.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-cosine_squared.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-cosine.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-fourier_simple.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-fourier.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-harmonic.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
angle-hybrid.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-quartic.yaml
add a whole bunch of angle style tests
2020-05-30 21:10:48 -04:00
angle-table_linear.yaml
update some test yaml files
2020-06-14 17:01:28 -04:00
angle-table_spline.yaml
update some test yaml files
2020-06-14 17:01:28 -04:00
angle-zero.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
atomic-pair-adp.yaml
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
atomic-pair-atm.yaml
cosmetic updates
2020-05-26 19:55:54 -04:00
atomic-pair-beck.yaml
add a few more test inputs
2020-05-29 23:47:15 -04:00
atomic-pair-eam_alloy_real.yaml
refactor EAM family of potentials to convert the potential data and leave compute functions alone
2020-06-25 15:48:46 -04:00
atomic-pair-eam_alloy.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
atomic-pair-eam_cd_old.yaml
increase code coverage for pair_eam_cd.cpp
2020-05-28 06:25:35 -04:00
atomic-pair-eam_cd_real.yaml
refactor EAM family of potentials to convert the potential data and leave compute functions alone
2020-06-25 15:48:46 -04:00
atomic-pair-eam_cd.yaml
add tests for eam/cd and eim
2020-05-26 21:08:39 -04:00
atomic-pair-eam_fs_real.yaml
refactor EAM family of potentials to convert the potential data and leave compute functions alone
2020-06-25 15:48:46 -04:00
atomic-pair-eam_fs.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
atomic-pair-eam_real.yaml
add unit conversion test files for styles with conversion in the compute function
2020-06-25 12:28:06 -04:00
atomic-pair-eam.yaml
tweak epsilon to make test pass with optimization
2020-06-29 19:35:02 -04:00
atomic-pair-eim.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
atomic-pair-hybrid-eam_fs.yaml
cosmetic updates
2020-05-26 19:55:54 -04:00
atomic-pair-hybrid-eam.yaml
cosmetic updates
2020-05-26 19:55:54 -04:00
atomic-pair-polymorphic_eam.yaml
add tests for pair style polymorphic
2020-05-28 20:43:26 -04:00
atomic-pair-table_bitmap.yaml
add tests for pair style table
2020-06-02 17:12:52 -04:00
atomic-pair-table_linear.yaml
add tests for pair style table
2020-06-02 17:12:52 -04:00
atomic-pair-table_lookup.yaml
add tests for pair style table
2020-06-02 17:12:52 -04:00
atomic-pair-table_spline.yaml
add tests for pair style table
2020-06-02 17:12:52 -04:00
bond_table.txt
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
bond-class2.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-gromos.yaml
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
bond-harmonic_shift_cut.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-harmonic_shift.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-harmonic.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-hybrid.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-mm3.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-morse.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
bond-nonlinear.yaml
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
bond-table_linear.yaml
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
bond-table_spline.yaml
add endpoint gradients for two bond tables
2020-05-30 21:49:42 -04:00
bond-zero.yaml
update bond/angle yaml files for changed equilibrium keyword syntax
2020-05-30 17:51:29 -04:00
data.airebo
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
data.fourmol
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
data.manybody
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
data.manybody-charge
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
data.metal
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
gen_angle_table.py
output endpoint gradient for some angle tabulations
2020-05-30 21:36:47 -04:00
in.airebo
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
in.fourmol
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
in.manybody
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
in.manybody-charge
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
in.metal
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
kspace-ewald_disp.yaml
add tests for long-range dispersion styles
2020-07-04 22:55:59 -04:00
kspace-ewald.yaml
add tests for kspace styles using the pair style tester tool
2020-07-04 17:22:27 -04:00
kspace-msm_cg.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
kspace-msm.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
kspace-pppm_cg.yaml
add tests for kspace styles using the pair style tester tool
2020-07-04 17:22:27 -04:00
kspace-pppm_disp_tip4p.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
kspace-pppm_disp.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
kspace-pppm_tip4p.yaml
small tweak
2020-07-07 10:29:43 -04:00
kspace-pppm.yaml
add tests for kspace styles using the pair style tester tool
2020-07-04 17:22:27 -04:00
manybody-pair-airebo_00.yaml
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
manybody-pair-airebo_m00.yaml
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
manybody-pair-airebo_m.yaml
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
manybody-pair-airebo.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
manybody-pair-bop_save.yaml
tweak pair style bop unit tests to increase code coverage
2020-05-28 06:20:22 -04:00
manybody-pair-bop.yaml
tweak pair style bop unit tests to increase code coverage
2020-05-28 06:20:22 -04:00
manybody-pair-comb3.yaml
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
manybody-pair-comb.yaml
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
manybody-pair-gw_zbl.yaml
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
manybody-pair-gw.yaml
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
manybody-pair-lcbop.yaml
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
manybody-pair-mliap_snap_chem.yaml
add tests for MLIAP (same data as SNAP)
2020-06-23 09:35:00 -04:00
manybody-pair-mliap_snap.yaml
add tests for MLIAP (same data as SNAP)
2020-06-23 09:35:00 -04:00
manybody-pair-nb3b_harmonic.yaml
nb3b/harmonic parameters are in real units
2020-06-29 13:28:32 -04:00
manybody-pair-polymorphic_sw.yaml
add tests for pair style polymorphic
2020-05-28 20:43:26 -04:00
manybody-pair-polymorphic_tersoff.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
manybody-pair-rebo.yaml
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
manybody-pair-snap_chem.yaml
add tests for SNAP package
2020-06-23 06:51:42 -04:00
manybody-pair-snap.yaml
add tests for SNAP package
2020-06-23 06:51:42 -04:00
manybody-pair-sw-multi.yaml
cosmetic updates
2020-05-26 19:55:54 -04:00
manybody-pair-sw.yaml
cosmetic updates
2020-05-26 19:55:54 -04:00
manybody-pair-tersoff_mod_c.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
manybody-pair-tersoff_mod.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
manybody-pair-tersoff_table.yaml
relax some test epsilons
2020-06-19 00:43:11 -04:00
manybody-pair-tersoff_zbl.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
manybody-pair-tersoff.yaml
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
manybody-pair-vashishta_table.yaml
add test for tabulated manybody styles
2020-05-27 12:31:19 -04:00
manybody-pair-vashishta.yaml
tests for MANYBODY almost complete
2020-05-27 10:59:12 -04:00
mol-pair-coul_cut.yaml
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
mol-pair-coul_debye.yaml
add tests for a bunch of coulomb only pair styles
2020-05-31 09:26:54 -04:00
mol-pair-coul_dsf.yaml
relax a few more test criteria to be compatible with intel compilers
2020-06-19 11:43:59 -04:00
mol-pair-coul_long_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-coul_long.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-coul_msm.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-coul_table_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-coul_table.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-coul_wolf_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-coul_wolf.yaml
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
mol-pair-hybrid-overlay.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-hybrid.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_charmm_coul_charmm_implicit.yaml
tweak test epsilons so they pass with -DLAMMPS_BIGBIG
2020-06-07 22:20:46 -04:00
mol-pair-lj_charmm_coul_charmm.yaml
add tests for a whole bunch of CHARMM pair styles
2020-05-31 08:34:25 -04:00
mol-pair-lj_charmm_coul_long.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_charmm_coul_msm.yaml
add tests for a whole bunch of CHARMM pair styles
2020-05-31 08:34:25 -04:00
mol-pair-lj_charmm_coul_table.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
add tests for a whole bunch of CHARMM pair styles
2020-05-31 08:34:25 -04:00
mol-pair-lj_charmmfsw_coul_long.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_charmmfsw_coul_table.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_class2_coul_cut.yaml
relax some test epsilons
2020-06-19 00:43:11 -04:00
mol-pair-lj_class2_coul_long_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-lj_class2_coul_long.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_class2_coul_table_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-lj_class2_coul_table.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_class2.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_cut_coul_cut.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_cut_coul_long_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-lj_cut_coul_long.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_cut_coul_msm.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_cut_coul_table_cs.yaml
add tests for some core-shell package pair styles
2020-07-04 23:43:15 -04:00
mol-pair-lj_cut_coul_table.yaml
add some more tests for pair styles
2020-07-04 17:24:28 -04:00
mol-pair-lj_cut_tip4p_long.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_cut_tip4p_table.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_cut.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
mol-pair-lj_gromacs_coul_gromacs.yaml
add a few more test inputs
2020-05-29 23:47:15 -04:00
mol-pair-lj_gromacs.yaml
add a few more test inputs
2020-05-29 23:47:15 -04:00
mol-pair-lj_long_coul_long.yaml
add tests for long-range dispersion styles
2020-07-04 22:55:59 -04:00
mol-pair-lj_long_tip4p_long.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-lj_mdf.yaml
add test for lj/mdf
2020-07-05 00:28:02 -04:00
mol-pair-lj_table_coul_table.yaml
add tests for long-range dispersion styles
2020-07-04 22:55:59 -04:00
mol-pair-lj_table_tip4p_table.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-nm_cut_coul_cut.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-nm_cut_coul_long.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-nm_cut_coul_table.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-nm_cut.yaml
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
2020-07-05 00:10:47 -04:00
mol-pair-table.yaml
add tests for pair style table
2020-06-02 17:12:52 -04:00
mol-pair-tip4p_long.yaml
add tests for a bunch of coulomb only pair styles
2020-05-31 09:26:54 -04:00
mol-pair-tip4p_table.yaml
add tests for a bunch of coulomb only pair styles
2020-05-31 09:26:54 -04:00
mol-pair-zero.yaml
add unit test framework for pair, bond, angle styles from progguide branch
2020-05-19 22:24:31 -04:00
pair_table_beck.txt
add unit conversion test files for styles with conversion in the compute function
2020-06-25 12:28:06 -04:00
pair_table_bitmap.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00
pair_table_lj_cut.txt
add tests for pair style table
2020-06-02 17:12:52 -04:00