Axel Kohlmeyer eb91c6feb6 correct data file output format for ZBL style. update reference output.

2020-08-01 14:43:14 -04:00

..

angle_table.txt

output endpoint gradient for some angle tabulations

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

angle-charmm.yaml

update all force style reference results after refactoring of test codes

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angle-class2.yaml

update all force style reference results after refactoring of test codes

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angle-cosine_delta.yaml

update all force style reference results after refactoring of test codes

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angle-cosine_periodic.yaml

update all force style reference results after refactoring of test codes

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angle-cosine_shift_exp.yaml

update all force style reference results after refactoring of test codes

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angle-cosine_shift.yaml

update all force style reference results after refactoring of test codes

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angle-cosine_squared.yaml

update all force style reference results after refactoring of test codes

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angle-cosine.yaml

update all force style reference results after refactoring of test codes

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angle-fourier_simple.yaml

update all force style reference results after refactoring of test codes

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angle-fourier.yaml

update all force style reference results after refactoring of test codes

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angle-harmonic.yaml

update all force style reference results after refactoring of test codes

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angle-hybrid.yaml

update all force style reference results after refactoring of test codes

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angle-quartic.yaml

update all force style reference results after refactoring of test codes

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angle-table_linear.yaml

update all force style reference results after refactoring of test codes

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angle-table_spline.yaml

update all force style reference results after refactoring of test codes

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angle-zero.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-adp.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-atm.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-beck.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_alloy_real.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_alloy.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_cd_old.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_cd_real.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_cd.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_fs_real.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_fs.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam_real.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eam.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-eim.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-hybrid-eam_fs.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-hybrid-eam.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-kim_lj.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-polymorphic_eam.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-table_bitmap.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-table_linear.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-table_lookup.yaml

update all force style reference results after refactoring of test codes

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atomic-pair-table_spline.yaml

update all force style reference results after refactoring of test codes

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bond_table.txt

add endpoint gradients for two bond tables

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bond-class2.yaml

update all force style reference results after refactoring of test codes

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bond-gromos.yaml

update all force style reference results after refactoring of test codes

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bond-harmonic_shift_cut.yaml

update all force style reference results after refactoring of test codes

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bond-harmonic_shift.yaml

update all force style reference results after refactoring of test codes

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bond-harmonic.yaml

update all force style reference results after refactoring of test codes

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bond-hybrid.yaml

update all force style reference results after refactoring of test codes

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bond-mm3.yaml

update all force style reference results after refactoring of test codes

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bond-morse.yaml

update all force style reference results after refactoring of test codes

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bond-nonlinear.yaml

update all force style reference results after refactoring of test codes

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bond-table_linear.yaml

update all force style reference results after refactoring of test codes

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bond-table_spline.yaml

update all force style reference results after refactoring of test codes

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bond-zero.yaml

update all force style reference results after refactoring of test codes

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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

update all force style reference results after refactoring of test codes

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kspace-ewald.yaml

update all force style reference results after refactoring of test codes

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kspace-msm_cg.yaml

update all force style reference results after refactoring of test codes

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kspace-msm.yaml

update all force style reference results after refactoring of test codes

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kspace-pppm_cg.yaml

update all force style reference results after refactoring of test codes

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kspace-pppm_disp_tip4p.yaml

update all force style reference results after refactoring of test codes

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kspace-pppm_disp.yaml

update all force style reference results after refactoring of test codes

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kspace-pppm_tip4p.yaml

update all force style reference results after refactoring of test codes

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kspace-pppm.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-airebo_00.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-airebo_m00.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-airebo_m.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-airebo.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-bop_save.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-bop.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-comb3.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-comb.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-gw_zbl.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-gw.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-lcbop.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-mliap_snap_chem.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-mliap_snap.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-nb3b_harmonic.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-polymorphic_sw.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-polymorphic_tersoff.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-rebo.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-snap_chem.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-snap.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-sw-multi.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-sw.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-tersoff_mod_c.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-tersoff_mod.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-tersoff_table.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-tersoff_zbl.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-tersoff.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-vashishta_table.yaml

update all force style reference results after refactoring of test codes

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manybody-pair-vashishta.yaml

update all force style reference results after refactoring of test codes

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mol-pair-born.yaml

unit tests for born, buck, lj96 and mie cut

2020-07-31 11:46:51 -04:00

mol-pair-buck.yaml

reformat pair_coeff section in buck test for better readability

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mol-pair-coul_cut.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_debye.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_dsf.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_long_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_msm.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_table_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_wolf_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-coul_wolf.yaml

update all force style reference results after refactoring of test codes

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mol-pair-hybrid-overlay.yaml

update all force style reference results after refactoring of test codes

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mol-pair-hybrid.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj96_cut.yaml

unit tests for born, buck, lj96 and mie cut

2020-07-31 11:46:51 -04:00

mol-pair-lj_charmm_coul_charmm_implicit.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmm_coul_charmm.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmm_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmm_coul_msm.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmm_coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmmfsw_coul_charmmfsw.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmmfsw_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_charmmfsw_coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2_coul_cut.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2_coul_long_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2_coul_table_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2_coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_class2.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-lj_cubic.yaml

tweak potential parameters for better stability of test run

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mol-pair-lj_cut_coul_cut.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-lj_cut_coul_dsf.yaml

unit tests for few LJ derivatives and ZBL

2020-08-01 07:39:33 -04:00

mol-pair-lj_cut_coul_long_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_cut_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_cut_coul_msm.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_cut_coul_table_cs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_cut_coul_table.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-lj_cut_coul_wolf.yaml

fix missing initialization bug in lj/cut/coul/wolf and update reference data

2020-08-01 14:18:40 -04:00

mol-pair-lj_cut_tip4p_long.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-lj_cut_tip4p_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_cut.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-lj_expand.yaml

tweak parameters for lj/expand to stabilize test run

2020-08-01 14:24:50 -04:00

mol-pair-lj_gromacs_coul_gromacs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_gromacs.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_long_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_long_tip4p_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_mdf.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_table_coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-lj_table_tip4p_table.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-mie_cut.yaml

diversify exponents in mie/cut test

2020-07-31 12:11:24 -04:00

mol-pair-nm_cut_coul_cut.yaml

update all force style reference results after refactoring of test codes

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mol-pair-nm_cut_coul_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-nm_cut_coul_table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-nm_cut.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-table.yaml

update all force style reference results after refactoring of test codes

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mol-pair-tip4p_long.yaml

update all force style reference results after refactoring of test codes

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mol-pair-tip4p_table.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -04:00

mol-pair-zbl.yaml

correct data file output format for ZBL style. update reference output.

2020-08-01 14:43:14 -04:00

mol-pair-zero.yaml

update all force style reference results after refactoring of test codes

2020-07-12 20:36:10 -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