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b3c403f464
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run KOKKOS force style unit tests with serial when OpenMP is not available
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2025-06-22 18:29:45 -04:00 |
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da1bbec0be
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set lmp pointer to NULL after delete to avoid using it or deleting it a second time
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2025-01-29 23:32:52 -05:00 |
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06bdb7b637
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refactor catching exceptions during LAMMPS initialization
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
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2025-01-29 23:09:48 -05:00 |
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e4dcdcd221
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skip KokkosOpenMP tests when Kokkos includes GPU support
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2024-10-05 03:05:04 -04:00 |
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da2bd44b73
|
modernize and reformat with clang-tidy and clang-format
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2024-07-04 11:17:54 -04:00 |
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ddd5cc1a73
|
avoid segfault on command errors in force style unit tests and print error mesage instead
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2023-11-16 17:53:12 -05:00 |
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46768d0ff3
|
Correctly build argv with nullptr at the end
|
2023-11-08 09:18:58 -07:00 |
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f7d6592aa6
|
avoid crash in Pair::single() test on certain inpus
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2023-04-08 04:00:10 -04:00 |
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9523163300
|
update unittest
|
2022-12-01 00:53:05 -05:00 |
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86f7023a7a
|
skip per-atom energy check for pair style mlpod
|
2022-11-28 01:08:59 -05:00 |
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3c4b0a0c04
|
expand homepage checker tool to check a few more folders and apply updates
|
2022-10-24 10:58:39 -04:00 |
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ab899861d5
|
apply clang-format
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2022-09-10 03:21:28 -04:00 |
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234b9f180a
|
use clang-tidy and clang-format to update/modernize/simplify code
|
2022-05-31 14:46:57 -04:00 |
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d94bcd043b
|
enforce using a single thread with Kokkos and SNAP or PACE
|
2022-05-17 23:42:24 -04:00 |
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19b42bc726
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Merge branch 'develop' into electrode
|
2022-04-09 06:31:22 -04:00 |
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efa5db4c58
|
ELECTRODE package
|
2022-02-10 11:33:38 +01:00 |
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2f6bf29adf
|
Fixup kokkos_omp test for dpd
|
2021-11-23 14:06:02 -05:00 |
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615b7ceca2
|
Simplify EXPECT_FORCES() utility function
|
2021-11-23 10:59:40 -05:00 |
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68360b9335
|
Add test utility method EXPECT_FORCES()
|
2021-11-22 16:27:18 -05:00 |
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62b236a7cd
|
Use platform::path_join in unittest tree and remove redundant code
|
2021-11-22 15:34:23 -05:00 |
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3d650a6bf7
|
Add test utility method EXPECT_STRESS()
|
2021-11-22 15:24:41 -05:00 |
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bb127603ff
|
Use platform::unlink in unittests
|
2021-11-22 14:40:51 -05:00 |
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780cf82bb0
|
First version of kokkos_omp test variant
|
2021-11-19 16:23:05 -05:00 |
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6827f71f26
|
pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
|
2021-10-15 20:23:07 -04:00 |
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d857685e74
|
use emplace_back() instead of push_back()
|
2021-10-14 01:31:48 -04:00 |
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|
3caa066c28
|
simplify/optimize code
|
2021-09-15 16:23:07 -04:00 |
|
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|
6bc8da05b9
|
reformat unittest tree with clang-format
|
2021-08-23 17:06:30 -04:00 |
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05bd545cd3
|
flush tiny stresses to zero to avoid false positives when testing
|
2021-08-17 15:10:46 -04:00 |
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d412a4c933
|
re-enable OpenMP testing for ReaxFF
|
2021-07-12 21:03:10 -04:00 |
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757e2f8cff
|
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
|
2021-07-12 14:25:47 -04:00 |
|
|
|
05f28661f2
|
temporarily skip some tests for REAXFF until working on PR #2708
|
2021-07-12 05:43:04 -04:00 |
|
|
|
bc4f2b65ae
|
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
|
2021-07-12 05:19:41 -04:00 |
|
|
|
bc08d9a973
|
temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
|
2021-07-11 20:14:10 -04:00 |
|
|
|
6134164ad3
|
pair style rann does not support per-atom stress or pair_modify nofdotr
|
2021-07-11 20:03:52 -04:00 |
|
|
|
50da38722a
|
make airebo compatible with pair_modify nofdotr
|
2021-07-11 08:47:30 -04:00 |
|
|
|
bfc9df1302
|
exclude tersoff/intel. fix newton off instantiation.
|
2021-07-11 00:53:26 -04:00 |
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|
|
0e55c2c4f2
|
Merge branch 'master' into nofdotr-tests-and-updates
# Conflicts:
# unittest/cplusplus/test_lammps_class.cpp
|
2021-07-10 22:36:43 -04:00 |
|
|
|
878795e64a
|
bulk rename of remaining USER- packages
|
2021-06-29 20:12:59 -04:00 |
|
|
|
1dc25b0e10
|
rename USER-OMP to OPENMP
|
2021-06-29 17:48:22 -04:00 |
|
|
|
2e6a0112d3
|
update URLs in some more files
|
2021-05-24 16:19:37 -04:00 |
|
|
|
883d55f416
|
skip running GPU test if there is no viable GPU device
|
2021-05-11 13:42:25 -04:00 |
|
|
|
3a6e27e0e8
|
must skip nofdotr test for sw since that requires newton on with /intel
|
2021-04-27 12:33:33 -04:00 |
|
|
|
9a09378136
|
can only use and test fdotr with USER-INTEL when newton pair is off
|
2021-04-27 09:53:20 -04:00 |
|
|
|
73f4346056
|
add nofdotr test
|
2021-04-27 09:00:04 -04:00 |
|
|
|
ae570c05d8
|
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
|
2021-04-20 14:53:44 -04:00 |
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|
|
d88cf587b2
|
add pair style coul/cut/global and fix restart/data bugs in coul/cut
|
2021-04-10 00:25:00 -04:00 |
|
|
|
190a689354
|
Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
|
2021-04-06 14:45:06 -04:00 |
|
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|
487c55edf0
|
simplify and apply clang-format
|
2021-03-24 11:24:55 -04:00 |
|
|
|
154b8cb401
|
remove dead code
|
2021-03-19 11:42:09 -04:00 |
|
|
|
cf5614e7d7
|
change precision handling so we can on the GPU also run with mixed and single precision
|
2021-03-01 22:44:24 -05:00 |
|
