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a954ddac5a
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add missing "private"
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2021-09-09 18:03:17 -04:00 |
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4e92c68244
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allow skipping fix timestep tests when LAMMPS was compiled for static libs
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2021-09-08 23:41:31 -04:00 |
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04748779fd
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tweak epsilon for portability to FreeBSD
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2021-09-08 15:41:43 -04:00 |
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b8ed4b28b3
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add test for fix adapt with hybrid pair
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2021-08-31 14:28:09 -04:00 |
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4be33df8fb
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relax force test epsilon values a little for cross-platform tests
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2021-08-27 14:57:31 -04:00 |
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c7357d5731
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-08-26 05:30:50 -04:00 |
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e3af1544f1
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Merge pull request #2804 from Vsevak/tip4p_fix_types
Fix atom types handling in the tip4p/gpu kernels
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2021-08-26 01:08:19 -04:00 |
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8468d89ec8
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tweak epsilon for passing test on macOS
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2021-08-25 23:31:53 -04:00 |
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cc98f9b1e6
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add unit test
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2021-08-25 07:42:37 -04:00 |
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b55673f0a6
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add unit test
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2021-08-25 07:42:37 -04:00 |
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61b9d4a19f
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update epsilon
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2021-08-25 07:42:37 -04:00 |
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ccbf39d2c9
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add unit tests using pppm and ewald with a tilted box
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2021-08-24 16:00:26 -04:00 |
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2150fb7413
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adjust epsilon for portability
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2021-08-24 15:41:42 -04:00 |
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2239130798
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randomize bilayer data file positions to make interlayer tests more reliable
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2021-08-24 15:41:28 -04:00 |
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862cb43fa9
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Enable unittest for GPU lj/cut/tip4p/long
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2021-08-24 17:07:51 +03:00 |
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cb19806020
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update ReaxFF reference data due to use of more precise constants in fix qeq/reax
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2021-08-23 20:34:44 -04:00 |
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6bc8da05b9
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reformat unittest tree with clang-format
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2021-08-23 17:06:30 -04:00 |
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8b2e3ad3ee
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add unit tests for fix addtorque
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2021-08-22 14:27:38 -04:00 |
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bb852f2393
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skip some more aliased styles
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2021-08-22 14:21:31 -04:00 |
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bb5a11b330
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add timestepping unit tests for atom style sphere
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2021-08-22 14:16:50 -04:00 |
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bf618b3128
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support tests for integrators with dipoles and extended particles
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2021-08-22 12:44:02 -04:00 |
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d9538a4745
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skip some aliases when checking for missing force style tests
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2021-08-22 11:55:37 -04:00 |
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db887b4d7a
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add unit test for angle style dipole
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2021-08-22 11:49:29 -04:00 |
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433ece22ec
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add unit test for dihedral style spherical
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2021-08-22 11:28:32 -04:00 |
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eeff288541
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tweak settings to pass OpenCL GPU tests in mixed precision
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2021-08-22 10:50:28 -04:00 |
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dd670bab66
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update dipole data file with randomized dipole orientations
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2021-08-21 20:50:16 -04:00 |
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46e4e1b60e
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add kspace tests with dipoles
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2021-08-21 20:45:25 -04:00 |
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1b72cf01a9
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add unit test inputs for pair styles with point dipoles
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2021-08-21 20:31:18 -04:00 |
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09b0809d75
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add template files for testing dipolar pair styles and kspace styles
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2021-08-21 19:18:21 -04:00 |
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11b4ae641f
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add unit test for pair style coul/exclude
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2021-08-19 05:46:12 -04:00 |
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0906e94207
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small fixes
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2021-08-17 16:13:01 -04:00 |
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05bd545cd3
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flush tiny stresses to zero to avoid false positives when testing
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2021-08-17 15:10:46 -04:00 |
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4f9941e18d
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support metal2real unit conversion in pair style drip
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2021-08-17 15:05:23 -04:00 |
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8b8cce4399
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add unit test YAML file for DRIP pair style
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2021-08-17 14:12:50 -04:00 |
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7b873ffc0b
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add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full
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2021-08-15 19:07:57 -04:00 |
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e9e6cdca1d
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using GPU package is not compatible with fix qeq variants
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2021-08-06 14:22:48 -04:00 |
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3a968b81ad
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update
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2021-07-29 13:59:59 -04:00 |
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43b3c97cc0
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add unit tests for scafacos kspace solver (skipping p3m)
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2021-07-29 13:57:02 -04:00 |
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74a27c102e
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correct prerequisite
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2021-07-28 12:11:35 -04:00 |
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c587252894
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rename unittest YAML files
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2021-07-23 12:13:50 -04:00 |
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25aa202976
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tweak epsilon to pass reaxff unittests on macOS
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2021-07-23 12:12:57 -04:00 |
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5b46e679c8
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update style names
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2021-07-21 22:00:43 -04:00 |
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5436975fa2
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update unit test reference data for REAXFF also with OpenMP enabled
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2021-07-21 16:01:28 -04:00 |
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cf3bf374fa
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-21 00:30:53 -04:00 |
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03f6244fef
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add quip SW potential file and corresponding unit test
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2021-07-20 19:34:06 -04:00 |
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5f302b9035
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temporarily skip testing REAXFF with OpenMP
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2021-07-14 17:42:46 -04:00 |
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d412a4c933
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re-enable OpenMP testing for ReaxFF
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2021-07-12 21:03:10 -04:00 |
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757e2f8cff
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Merge branch 'master' into refactor-reaxff-parser
# Conflicts:
# doc/src/fix_qeq_reax.rst
# src/OPENMP/reaxc_bond_orders_omp.h
# src/OPENMP/reaxc_bonds_omp.h
# src/OPENMP/reaxc_forces_omp.h
# src/OPENMP/reaxc_hydrogen_bonds_omp.h
# src/OPENMP/reaxc_init_md_omp.cpp
# src/OPENMP/reaxc_init_md_omp.h
# src/OPENMP/reaxc_multi_body_omp.h
# src/OPENMP/reaxc_nonbonded_omp.h
# src/OPENMP/reaxc_torsion_angles_omp.h
# src/OPENMP/reaxc_valence_angles_omp.h
# src/OPENMP/reaxff_omp.h
# src/Purge.list
# src/QEQ/fix_qeq.cpp
# src/QEQ/fix_qeq.h
# src/QEQ/fix_qeq_dynamic.cpp
# src/QEQ/fix_qeq_fire.cpp
# src/REAXFF/fix_qeq_reax.cpp
# src/REAXFF/reaxc_allocate.h
# src/REAXFF/reaxc_bond_orders.h
# src/REAXFF/reaxc_bonds.h
# src/REAXFF/reaxc_control.h
# src/REAXFF/reaxc_defs.h
# src/REAXFF/reaxc_ffield.h
# src/REAXFF/reaxc_forces.h
# src/REAXFF/reaxc_hydrogen_bonds.h
# src/REAXFF/reaxc_init_md.cpp
# src/REAXFF/reaxc_init_md.h
# src/REAXFF/reaxc_io_tools.cpp
# src/REAXFF/reaxc_io_tools.h
# src/REAXFF/reaxc_list.h
# src/REAXFF/reaxc_lookup.h
# src/REAXFF/reaxc_multi_body.h
# src/REAXFF/reaxc_nonbonded.h
# src/REAXFF/reaxc_reset_tools.h
# src/REAXFF/reaxc_system_props.cpp
# src/REAXFF/reaxc_system_props.h
# src/REAXFF/reaxc_tool_box.h
# src/REAXFF/reaxc_torsion_angles.h
# src/REAXFF/reaxc_traj.cpp
# src/REAXFF/reaxc_traj.h
# src/REAXFF/reaxc_types.h
# src/REAXFF/reaxc_valence_angles.h
# src/REAXFF/reaxc_vector.cpp
# src/REAXFF/reaxc_vector.h
# src/REAXFF/reaxff_api.h
# src/REAXFF/reaxff_defs.h
# src/REAXFF/reaxff_inline.h
# src/REAXFF/reaxff_types.h
# src/text_file_reader.cpp
# src/text_file_reader.h
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
# unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
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2021-07-12 14:25:47 -04:00 |
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05f28661f2
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temporarily skip some tests for REAXFF until working on PR #2708
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2021-07-12 05:43:04 -04:00 |
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bc4f2b65ae
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the INTEL package does not support pair_modify nofdotr
- no need to test for it
- add a check and report an error if the nofdotr setting is used
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2021-07-12 05:19:41 -04:00 |
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