| .. |
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angle-charmm.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-class2.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-class2_p6.yaml
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unit tests for angle-class2/p6, angle-cross and angle-mm3
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2020-08-04 02:15:11 -04:00 |
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angle-cosine.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cosine_delta.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cosine_periodic.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cosine_shift.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cosine_shift_exp.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cosine_squared.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-cross.yaml
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unit tests for angle-class2/p6, angle-cross and angle-mm3
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2020-08-04 02:15:11 -04:00 |
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angle-fourier.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-fourier_simple.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-harmonic.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-hybrid.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-mm3.yaml
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unit tests for angle-class2/p6, angle-cross and angle-mm3
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2020-08-04 02:15:11 -04:00 |
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angle-quartic.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-table_linear.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-table_spline.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle-zero.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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angle_table.txt
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output endpoint gradient for some angle tabulations
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2020-05-30 21:36:47 -04:00 |
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atomic-pair-adp.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-atm.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-beck.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-born.yaml
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simple test for pair-born
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2020-07-30 03:30:57 -04:00 |
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atomic-pair-colloid.yaml
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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atomic-pair-colloid_multi.yaml
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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atomic-pair-colloid_multi_tri.yaml
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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atomic-pair-colloid_tiled.yaml
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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atomic-pair-colloid_tiled_tri.yaml
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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atomic-pair-eam.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_alloy.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_alloy_real.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_cd.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_cd_old.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_cd_real.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_fs.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_fs_real.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-eam_real.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-edip.yaml
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tweak precision for edip test
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2020-08-11 15:43:03 -04:00 |
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atomic-pair-eim.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-gauss.yaml
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add atomic test for gauss pair style
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2020-08-27 17:41:25 -04:00 |
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atomic-pair-hybrid-eam.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-hybrid-eam_fs.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-kim_lj.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-meam_c.yaml
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add tests for meam/c
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2020-08-06 23:12:16 -04:00 |
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atomic-pair-meam_spline.yaml
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add test for pair style meam/spline
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2020-08-07 14:53:11 -04:00 |
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atomic-pair-meam_sw_spline.yaml
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add test for pair style meam/sw/spline
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2020-08-07 16:08:28 -04:00 |
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atomic-pair-momb.yaml
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add test for pair style momb
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2020-08-22 23:15:20 -04:00 |
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atomic-pair-polymorphic_eam.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-reax_c.yaml
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tweak test tolerance of reax/c tests for running on ubuntu 18.04
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2020-08-25 12:15:19 -04:00 |
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atomic-pair-reax_c_lgvdw.yaml
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tweak test tolerance of reax/c tests for running on ubuntu 18.04
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2020-08-25 12:15:19 -04:00 |
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atomic-pair-reax_c_noqeq.yaml
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add custom pair style tests for reax/c and edip/multi
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2020-08-23 06:44:33 -04:00 |
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atomic-pair-table_bitmap.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-table_linear.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-table_lookup.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-table_spline.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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atomic-pair-yukawa_colloid.yaml
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add test for pair style yukawa/colloid
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2020-08-07 12:04:23 -04:00 |
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bond-class2.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-fene.yaml
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tests for fene, fene/expand
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2020-08-04 01:57:23 -04:00 |
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bond-fene_expand.yaml
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tests for fene, fene/expand
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2020-08-04 01:57:23 -04:00 |
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bond-gromos.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-harmonic.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-harmonic_shift.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-harmonic_shift_cut.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-hybrid.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-mm3.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-morse.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-nonlinear.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-table_linear.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-table_spline.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond-zero.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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bond_table.txt
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add endpoint gradients for two bond tables
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2020-05-30 21:49:42 -04:00 |
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data.airebo
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add tests for AIREBO/REBO family of potentials
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2020-05-27 16:37:36 -04:00 |
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data.colloid
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add tests for pair style colloid in variants in several neighbor list and comm variants
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2020-08-03 16:16:56 -04:00 |
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data.fourmol
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add unit test framework for pair, bond, angle styles from progguide branch
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2020-05-19 22:24:31 -04:00 |
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data.manybody
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add tests for pair styles adp, atm, sw and tersoff and new data/input
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2020-05-26 18:22:21 -04:00 |
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data.manybody-charge
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add tests for comb and comb3
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2020-05-26 19:58:24 -04:00 |
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data.metal
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add unit test framework for pair, bond, angle styles from progguide branch
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2020-05-19 22:24:31 -04:00 |
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dump.colloid
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update colloid test template so it can handle different atom styles
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2020-08-07 12:04:06 -04:00 |
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fix-timestep-addforce_const.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-addforce_variable.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-aveforce_const.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-aveforce_variable.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-drag.yaml
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more force adding fix tests
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2020-08-20 10:59:39 -04:00 |
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fix-timestep-efield_const.yaml
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more force adding fix tests
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2020-08-20 10:59:39 -04:00 |
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fix-timestep-efield_region.yaml
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more force adding fix tests
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2020-08-20 10:59:39 -04:00 |
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fix-timestep-efield_variable.yaml
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more force adding fix tests
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2020-08-20 10:59:39 -04:00 |
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fix-timestep-heat.yaml
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add more tests for fixes
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2020-08-20 15:32:47 -04:00 |
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fix-timestep-heat_region.yaml
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add more tests for fixes
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2020-08-20 15:32:47 -04:00 |
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fix-timestep-lineforce.yaml
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add tests for a few more force manipulation fixes
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2020-08-23 07:01:38 -04:00 |
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fix-timestep-momentum.yaml
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add tests for momentum fixes and nve/limit
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2020-08-19 15:08:46 -04:00 |
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fix-timestep-momentum_chunk.yaml
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add tests for momentum fixes and nve/limit
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2020-08-19 15:08:46 -04:00 |
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fix-timestep-nph.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-npt_aniso.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-npt_iso.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-npt_tri.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-nve.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-nve_limit.yaml
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add tests for momentum fixes and nve/limit
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2020-08-19 15:08:46 -04:00 |
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fix-timestep-nve_noforce.yaml
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add tests for a few more force manipulation fixes
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2020-08-23 07:01:38 -04:00 |
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fix-timestep-nvt.yaml
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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fix-timestep-oneway.yaml
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add more tests for fixes
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2020-08-20 15:32:47 -04:00 |
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fix-timestep-planeforce.yaml
|
add tests for a few more force manipulation fixes
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2020-08-23 07:01:38 -04:00 |
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fix-timestep-press_berendsen_iso.yaml
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update tests for r-RESPA testing of fixes
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2020-08-10 17:03:19 -04:00 |
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fix-timestep-rattle_angle.yaml
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update tests for r-RESPA testing of fixes
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2020-08-10 17:03:19 -04:00 |
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fix-timestep-rattle_bond.yaml
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update tests for r-RESPA testing of fixes
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2020-08-10 17:03:19 -04:00 |
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fix-timestep-restrain.yaml
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add test for fix restrain
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2020-08-23 15:29:58 -04:00 |
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fix-timestep-rigid_group.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-rigid_molecule.yaml
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make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-rigid_molecule_tri.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nph.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nph_small.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_npt.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_npt_small.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nve_group.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nve_molecule.yaml
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add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nve_single.yaml
|
add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nve_small.yaml
|
add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nvt.yaml
|
add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_nvt_small.yaml
|
add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-rigid_single.yaml
|
make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-rigid_small.yaml
|
add tests for a bunch of rigid fixes
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2020-08-20 10:10:25 -04:00 |
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fix-timestep-setforce_const.yaml
|
make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
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fix-timestep-setforce_region.yaml
|
make names of fix-timestep inputs consistent with the rest
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2020-08-20 09:25:40 -04:00 |
|
fix-timestep-setforce_variable.yaml
|
make names of fix-timestep inputs consistent with the rest
|
2020-08-20 09:25:40 -04:00 |
|
fix-timestep-shake_angle.yaml
|
update tests for r-RESPA testing of fixes
|
2020-08-10 17:03:19 -04:00 |
|
fix-timestep-shake_bond.yaml
|
update tests for r-RESPA testing of fixes
|
2020-08-10 17:03:19 -04:00 |
|
fix-timestep-smd_couple.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-smd_tether.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-spring_chunk.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-spring_couple.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-spring_rg.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-spring_self.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-spring_tether.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-temp_berendsen.yaml
|
no need to list all dependencies. if atom style full is available, the rest is, too.
|
2020-08-09 07:25:15 -04:00 |
|
fix-timestep-temp_csld.yaml
|
add tests for fix/csvr and fix/csld
|
2020-08-09 14:56:43 -04:00 |
|
fix-timestep-temp_csvr.yaml
|
add tests for fix/csvr and fix/csld
|
2020-08-09 14:56:43 -04:00 |
|
fix-timestep-temp_rescale.yaml
|
add more tests for fixes
|
2020-08-20 15:32:47 -04:00 |
|
fix-timestep-wall_harmonic_const.yaml
|
make names of fix-timestep inputs consistent with the rest
|
2020-08-20 09:25:40 -04:00 |
|
fix-timestep-wall_lj93_const.yaml
|
add tests for a few more wall fixes
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2020-08-20 15:42:00 -04:00 |
|
fix-timestep-wall_lj126_const.yaml
|
add tests for a few more wall fixes
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2020-08-20 15:42:00 -04:00 |
|
fix-timestep-wall_lj1043_const.yaml
|
add tests for a few more wall fixes
|
2020-08-20 15:42:00 -04:00 |
|
fix-timestep-wall_morse_const.yaml
|
add tests for a few more wall fixes
|
2020-08-20 15:42:00 -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.colloid
|
update colloid test template so it can handle different atom styles
|
2020-08-07 12:04:06 -04:00 |
|
in.empty
|
add test for pair style meam/sw/spline
|
2020-08-07 16:08:28 -04:00 |
|
in.fourmol
|
set variable for checking thermostat target temperature
|
2020-08-09 01:33:37 -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.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-ewald_disp.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-ewald_nozforce.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-ewald_slab.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-ewald_tri.yaml
|
add triclinic support to ewald/omp
|
2020-08-07 11:11:52 -04:00 |
|
kspace-msm.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-msm_cg.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm_ad.yaml
|
update (some) kspace tests to run faster
|
2020-08-06 21:49:03 -04:00 |
|
kspace-pppm_cg.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm_cg_ad.yaml
|
update (some) kspace tests to run faster
|
2020-08-06 21:49:03 -04:00 |
|
kspace-pppm_cg_tiled.yaml
|
add a couple of kspace tests using tiled communication
|
2020-08-20 18:08:10 -04:00 |
|
kspace-pppm_disp.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm_disp_ad.yaml
|
add tests with AD instead of IK
|
2020-08-03 23:45:46 -04:00 |
|
kspace-pppm_disp_ad_only.yaml
|
add dispersion only kspace style tests
|
2020-08-20 23:42:23 -04:00 |
|
kspace-pppm_disp_only.yaml
|
add dispersion only kspace style tests
|
2020-08-20 23:42:23 -04:00 |
|
kspace-pppm_disp_tip4p.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm_nozforce.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-pppm_slab.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-pppm_stagger.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-pppm_stagger_tiled.yaml
|
add a couple of kspace tests using tiled communication
|
2020-08-20 18:08:10 -04:00 |
|
kspace-pppm_tiled.yaml
|
add a couple of kspace tests using tiled communication
|
2020-08-20 18:08:10 -04:00 |
|
kspace-pppm_tip4p.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
kspace-pppm_tip4p_ad.yaml
|
update (some) kspace tests to run faster
|
2020-08-06 21:49:03 -04:00 |
|
kspace-pppm_tip4p_nozforce.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-pppm_tip4p_slab.yaml
|
add kspace tests with slab correction and pppm/stagger
|
2020-08-03 23:31:32 -04:00 |
|
kspace-pppm_tri.yaml
|
test pppm with triclinic cell
|
2020-08-06 21:52:37 -04:00 |
|
manybody-pair-airebo.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-airebo_00.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-airebo_m.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-airebo_m00.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-bop.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-bop_save.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-comb.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-comb3.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-edip_multi.yaml
|
add custom pair style tests for reax/c and edip/multi
|
2020-08-23 06:44:33 -04:00 |
|
manybody-pair-extep.yaml
|
add test for pair style extep
|
2020-08-11 09:57:32 -04:00 |
|
manybody-pair-gw.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-gw_zbl.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-lcbop.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-meam_c.yaml
|
add tests for meam/c
|
2020-08-06 23:12:16 -04:00 |
|
manybody-pair-mliap_snap.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-mliap_snap_chem.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-nb3b_harmonic.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-polymorphic_sw.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-polymorphic_tersoff.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-rebo.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-snap.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-snap_chem.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-sw-multi.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-sw.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-tersoff.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-tersoff_mod.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-tersoff_mod_c.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-tersoff_table.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-tersoff_zbl.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-vashishta.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair-vashishta_table.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
manybody-pair_edip_multi.yaml
|
add test for pair style edip/multi
|
2020-08-07 16:32:53 -04:00 |
|
mol-pair-beck.yaml
|
revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
|
2020-08-27 17:14:05 -04:00 |
|
mol-pair-born.yaml
|
unit tests for born, buck, lj96 and mie cut
|
2020-07-31 11:46:51 -04:00 |
|
mol-pair-born_coul_dsf.yaml
|
passing tests for born-coul, gauss and yukawa
|
2020-08-03 05:59:44 -04:00 |
|
mol-pair-born_coul_dsf_cs.yaml
|
more tests for coreshell
|
2020-08-06 15:50:31 -04:00 |
|
mol-pair-born_coul_long.yaml
|
unit tests for few buck/coul and born/coul; remove mixing from buck
|
2020-08-01 08:52:07 -04:00 |
|
mol-pair-born_coul_long_cs.yaml
|
reformat pair_coeff section
|
2020-08-06 15:49:31 -04:00 |
|
mol-pair-born_coul_msm.yaml
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
mol-pair-born_coul_msm_table.yaml
|
add tests for tabulated msm coulomb
|
2020-08-22 22:08:08 -04:00 |
|
mol-pair-born_coul_table_cs.yaml
|
reformat pair_coeff section
|
2020-08-06 15:49:31 -04:00 |
|
mol-pair-born_coul_wolf.yaml
|
passing tests for born-coul, gauss and yukawa
|
2020-08-03 05:59:44 -04:00 |
|
mol-pair-born_coul_wolf_cs.yaml
|
more tests for coreshell
|
2020-08-06 15:50:31 -04:00 |
|
mol-pair-buck.yaml
|
unit tests for few buck/coul and born/coul; remove mixing from buck
|
2020-08-01 08:52:07 -04:00 |
|
mol-pair-buck_coul_cut.yaml
|
unit tests for few buck/coul and born/coul; remove mixing from buck
|
2020-08-01 08:52:07 -04:00 |
|
mol-pair-buck_coul_long.yaml
|
unit tests for few buck/coul and born/coul; remove mixing from buck
|
2020-08-01 08:52:07 -04:00 |
|
mol-pair-buck_coul_long_cs.yaml
|
more tests
|
2020-08-06 16:09:47 -04:00 |
|
mol-pair-buck_coul_msm.yaml
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
mol-pair-buck_coul_msm_table.yaml
|
add tests for tabulated msm coulomb
|
2020-08-22 22:08:08 -04:00 |
|
mol-pair-buck_coul_table.yaml
|
more tests
|
2020-08-06 16:09:47 -04:00 |
|
mol-pair-buck_coul_table_cs.yaml
|
more tests for coreshell
|
2020-08-06 15:50:31 -04:00 |
|
mol-pair-buck_long_coul_long.yaml
|
add tests for buck/long/coul/long
|
2020-08-06 16:26:37 -04:00 |
|
mol-pair-buck_long_coul_off.yaml
|
dispersion only tests for buckingham
|
2020-08-22 23:03:20 -04:00 |
|
mol-pair-buck_long_cut_coul_long.yaml
|
add more tests for variants using long-range dispersion pair styles
|
2020-08-22 22:55:15 -04:00 |
|
mol-pair-buck_mdf.yaml
|
test for buck/mdf, fixed bug in broadcasting inner cutoff, typos in doc
|
2020-08-03 20:07:24 -04:00 |
|
mol-pair-buck_table_coul_long.yaml
|
add more tests for variants using long-range dispersion pair styles
|
2020-08-22 22:55:15 -04:00 |
|
mol-pair-buck_table_coul_off.yaml
|
dispersion only tests for buckingham
|
2020-08-22 23:03:20 -04:00 |
|
mol-pair-buck_table_coul_table.yaml
|
add tests for buck/long/coul/long
|
2020-08-06 16:26:37 -04:00 |
|
mol-pair-cosine_squared.yaml
|
test for cosine/squared
|
2020-08-03 20:48:11 -04:00 |
|
mol-pair-coul_cut.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_cut_soft.yaml
|
using hybrid/overaly to add soft repulsion to purely coulombic pair-styles
|
2020-08-10 16:52:32 -04:00 |
|
mol-pair-coul_debye.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_diel.yaml
|
add test for pair style coul/diel
|
2020-08-07 16:51:23 -04:00 |
|
mol-pair-coul_dsf.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_long.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_long_cs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_long_soft.yaml
|
using hybrid/overaly to add soft repulsion to purely coulombic pair-styles
|
2020-08-10 16:52:32 -04:00 |
|
mol-pair-coul_msm.yaml
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
mol-pair-coul_msm_table.yaml
|
add tests for tabulated msm coulomb
|
2020-08-22 22:08:08 -04:00 |
|
mol-pair-coul_shield.yaml
|
tweak epsilon
|
2020-08-07 18:34:39 -04:00 |
|
mol-pair-coul_slater_cut.yaml
|
add tests for coul/shield, coul/slater/cut and coul/slater/long
|
2020-08-07 16:59:21 -04:00 |
|
mol-pair-coul_slater_long.yaml
|
add tests for coul/shield, coul/slater/cut and coul/slater/long
|
2020-08-07 16:59:21 -04:00 |
|
mol-pair-coul_streitz_long.yaml
|
add tests for pair style coul/streitz
|
2020-08-07 18:06:57 -04:00 |
|
mol-pair-coul_streitz_wolf.yaml
|
add tests for pair style coul/streitz
|
2020-08-07 18:06:57 -04:00 |
|
mol-pair-coul_table.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_table_cs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_wolf.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-coul_wolf_cs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-dpd.yaml
|
add (partial) tests for pair styles dpd and dpd/tstat
|
2020-08-22 22:00:13 -04:00 |
|
mol-pair-dpd_tstat.yaml
|
add (partial) tests for pair styles dpd and dpd/tstat
|
2020-08-22 22:00:13 -04:00 |
|
mol-pair-e3b.yaml
|
add test for pair style e3b
|
2020-08-11 08:57:40 -04:00 |
|
mol-pair-gauss.yaml
|
passing tests for born-coul, gauss and yukawa
|
2020-08-03 05:59:44 -04:00 |
|
mol-pair-gauss_cut.yaml
|
add test for lj/smooth/linear and gaus/cut
|
2020-08-07 18:13:58 -04:00 |
|
mol-pair-hybrid-overlay.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-hybrid.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lennard_mdf.yaml
|
fix error in determining A/B parameters. outputs now match lj/mdf as expected.
|
2020-07-30 11:44:37 -04:00 |
|
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.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_charmm_coul_charmm_implicit.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_charmm_coul_long.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_charmm_coul_long_soft.yaml
|
tweak test presision so it passes with more compilers
|
2020-08-19 00:59:50 -04:00 |
|
mol-pair-lj_charmm_coul_msm.yaml
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
mol-pair-lj_charmm_coul_msm_table.yaml
|
add tests for tabulated msm coulomb
|
2020-08-22 22:08:08 -04:00 |
|
mol-pair-lj_charmm_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_charmmfsw_coul_charmmfsw.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_charmmfsw_coul_long.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_charmmfsw_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_class2.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_class2_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_class2_coul_cut_soft.yaml
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
mol-pair-lj_class2_coul_long.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_class2_coul_long_cs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_class2_coul_long_soft.yaml
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
mol-pair-lj_class2_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_class2_coul_table_cs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_class2_soft.yaml
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
mol-pair-lj_cubic.yaml
|
tweak potential parameters for better stability of test run
|
2020-08-01 14:05:27 -04:00 |
|
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_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_cut_soft.yaml
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
mol-pair-lj_cut_coul_debye.yaml
|
unit tests for beck, morse, and few LJ derivatives
|
2020-08-01 07:27:39 -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.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_long_cs.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_long_soft.yaml
|
fixed bug in respa neighbor list
|
2020-08-10 16:01:28 -04:00 |
|
mol-pair-lj_cut_coul_msm.yaml
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
mol-pair-lj_cut_coul_msm_table.yaml
|
add tests for tabulated msm coulomb
|
2020-08-22 22:08:08 -04:00 |
|
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_table_cs.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_soft.yaml
|
fixed bug in respa neighbor list
|
2020-08-10 16:01:28 -04:00 |
|
mol-pair-lj_cut_tip4p_cut.yaml
|
add test for lj/cut/tip4p/cut
|
2020-08-04 00:11:14 -04:00 |
|
mol-pair-lj_cut_tip4p_long.yaml
|
add test for lj/cut/tip4p/cut
|
2020-08-04 00:11:14 -04:00 |
|
mol-pair-lj_cut_tip4p_long_soft.yaml
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
mol-pair-lj_cut_tip4p_table.yaml
|
add test for lj/cut/tip4p/cut
|
2020-08-04 00:11:14 -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_expand_coul_long.yaml
|
add tests for lj/expand/coul/long
|
2020-08-11 08:38:42 -04:00 |
|
mol-pair-lj_expand_coul_table.yaml
|
add tests for lj/expand/coul/long
|
2020-08-11 08:38:42 -04:00 |
|
mol-pair-lj_gromacs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_gromacs_coul_gromacs.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_long_coul_long.yaml
|
update all force style reference results after refactoring of test codes
|
2020-07-12 20:36:10 -04:00 |
|
mol-pair-lj_long_coul_off.yaml
|
add more tests for variants using long-range dispersion pair styles
|
2020-08-22 22:55:15 -04:00 |
|
mol-pair-lj_long_cut_coul_long.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_long_cut_tip4p_long.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_long_tip4p_long.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-lj_mdf.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-lj_sdk.yaml
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add tests for pair styles from USER-SDK
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2020-08-07 00:07:18 -04:00 |
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mol-pair-lj_sdk_coul_long.yaml
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add tests for pair styles from USER-SDK
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2020-08-07 00:07:18 -04:00 |
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mol-pair-lj_sdk_coul_msm.yaml
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add tests for pair styles from USER-SDK
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2020-08-07 00:07:18 -04:00 |
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mol-pair-lj_sdk_coul_msm_table.yaml
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add tests for tabulated msm coulomb
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2020-08-22 22:08:08 -04:00 |
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mol-pair-lj_sdk_coul_table.yaml
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add tests for pair styles from USER-SDK
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2020-08-07 00:07:18 -04:00 |
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mol-pair-lj_smooth.yaml
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unit tests for beck, morse, and few LJ derivatives
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2020-08-01 07:27:39 -04:00 |
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mol-pair-lj_smooth_linear.yaml
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add test for lj/smooth/linear and gaus/cut
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2020-08-07 18:13:58 -04:00 |
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mol-pair-lj_table_coul_long.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_table_coul_off.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_table_coul_table.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_table_tip4p_long.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-lj_table_tip4p_table.yaml
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add more tests for variants using long-range dispersion pair styles
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2020-08-22 22:55:15 -04:00 |
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mol-pair-mie_cut.yaml
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diversify exponents in mie/cut test
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2020-07-31 12:11:24 -04:00 |
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mol-pair-morse.yaml
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unit tests for beck, morse, and few LJ derivatives
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2020-08-01 07:27:39 -04:00 |
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mol-pair-morse_smooth_linear.yaml
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add test for pair style morse/smooth/linear
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2020-08-11 09:57:23 -04:00 |
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mol-pair-morse_soft.yaml
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added missing restart_settings() in morse/soft
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2020-08-08 17:11:25 -04:00 |
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mol-pair-nm_cut.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-nm_cut_coul_cut.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-nm_cut_coul_long.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-nm_cut_coul_table.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-python_hybrid.yaml
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add test for pair style python
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2020-08-06 17:53:11 -04:00 |
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mol-pair-python_lj.yaml
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add test for pair style python
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2020-08-06 17:53:11 -04:00 |
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mol-pair-soft.yaml
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passing test for soft
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2020-08-03 06:23:23 -04:00 |
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mol-pair-table.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-tip4p_cut.yaml
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add test for pair style tip4p/cut
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2020-08-06 16:54:39 -04:00 |
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mol-pair-tip4p_long.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-tip4p_long_soft.yaml
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fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles
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2020-08-10 17:16:07 -04:00 |
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mol-pair-tip4p_table.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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mol-pair-ufm.yaml
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update test reference data for pair style ufm
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2020-08-03 08:01:37 -04:00 |
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mol-pair-yukawa.yaml
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passing tests for born-coul, gauss and yukawa
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2020-08-03 05:59:44 -04:00 |
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mol-pair-zbl.yaml
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correct data file output format for ZBL style. update reference output.
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2020-08-01 14:43:14 -04:00 |
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mol-pair-zero.yaml
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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pair_table_beck.txt
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add unit conversion test files for styles with conversion in the compute function
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2020-06-25 12:28:06 -04:00 |
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pair_table_bitmap.txt
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add tests for pair style table
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2020-06-02 17:12:52 -04:00 |
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pair_table_lj_cut.txt
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add tests for pair style table
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2020-06-02 17:12:52 -04:00 |
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py_pot.py
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add test for pair style python
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2020-08-06 17:53:11 -04:00 |
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