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3404920e98
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Merge pull request #2342 from lammps/fix-property-array
Enable fix property/atom to create custom arrays
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2021-08-19 17:33:55 -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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5c46c6d3a6
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update unit test for per-atom arrays and vectors
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2021-08-18 22:51:09 -04:00 |
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300fee0437
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add some more checks for typical string matches for references to fixes and alike
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2021-08-18 12:59:56 -04:00 |
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c50abed92b
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recover compilation
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2021-08-18 12:59:31 -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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82871ca515
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Merge branch 'master' into interlayer-refactor
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2021-08-17 13:25:13 -04:00 |
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18cc43a560
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extend ArgInfo class to also accept "i2_name" and "d2_name"
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2021-08-17 12:04:58 -04:00 |
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0dbcb5dd66
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replace #define with constrexpr for better compiler error reports on integer constants
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2021-08-17 09:42:08 -04:00 |
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f24054f7b3
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test utils::fgets_trunc() with buffer size of exactly the length of string
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2021-08-17 09:41:19 -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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7068f3e77b
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add a few more test cases for testing utils::split_words()
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2021-08-04 12:02:55 -04:00 |
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75214f1eeb
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Merge pull request #2857 from akohlmey/update-formatted-output
Modernize formatted output and string handling in packages
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2021-07-30 12:50:25 -04:00 |
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d211bbc0d6
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expand ArgInfo class unit tests
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2021-07-29 20:58:02 -04:00 |
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6b20da7549
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update lammps shell test to use a fix that is always available
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2021-07-29 17:48:35 -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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600471d07f
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skip run test with fix when fix is not available
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2021-07-28 12:11:54 -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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3ff096e517
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Merge pull request #2848 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2021-07-27 14:24:12 -04:00 |
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8838fbc1c3
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Merge pull request #2850 from akohlmey/lammps-gather-bonds
Implement lammps_gather_bonds() into the C-library interface and the Python module
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2021-07-27 11:30:19 -04:00 |
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2d488bab6b
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Merge branch 'master' into collected-small-changes
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2021-07-27 11:15:00 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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cc87e7eee3
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add unit test for c-library interface function lammps_gather_bonds()
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2021-07-26 20:59:14 -04:00 |
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add7565d9f
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recover unit test compilation
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2021-07-23 18:24:40 -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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594bf56ee3
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silence compiler warnings on macOS
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2021-07-23 12:12:40 -04:00 |
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ff7f2e78a1
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Merge branch 'master' into fix-external-python-support
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2021-07-22 23:09:54 -04:00 |
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c8cc5ecb9f
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implement setting per-atom virial from numpy array (thanks to stackoverflow)
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2021-07-22 22:50:05 -04:00 |
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bf8bde5b03
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implement numpy wrapper for setting per-atom energy. virial not yet implemented
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2021-07-22 16:59:04 -04:00 |
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324ae3181b
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python interface for per-atom data for fix external
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2021-07-22 15:27:51 -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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f6e9c30818
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update unit tests
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2021-07-21 00:47:10 -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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1c4e8aba12
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add tests for per-atom values, global energy with pf/array mode
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2021-07-19 00:29:27 -04:00 |
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f251bc544f
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support setting global virial for fix external from python
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2021-07-17 07:38:53 -04:00 |
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fa654f2270
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add support for set_vector for fix external in c-library, python and unittest
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2021-07-16 23:41:25 -04:00 |
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5912d0a1c2
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add support for setting global energy for fix external to python module
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2021-07-16 17:43:44 -04:00 |
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f3dc13c9dd
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expand library interface for fix external functionality
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2021-07-16 17:29:15 -04:00 |
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88e363c0bb
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document and add unit tests for lammps_set_fix_external_callback()
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2021-07-16 14:51:04 -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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