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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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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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bc08d9a973
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temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
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2021-07-11 20:14:10 -04:00 |
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6134164ad3
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pair style rann does not support per-atom stress or pair_modify nofdotr
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2021-07-11 20:03:52 -04:00 |
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d774cd5ddc
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fix sign errors and pair_modify nofdotr behavior for pair style bop
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2021-07-11 19:27:49 -04:00 |
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7e3e786530
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fix up pair style polymorphic for pair_modify nofdotr
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2021-07-11 19:19:41 -04:00 |
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b47a212b17
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initialize "me" before using it.
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2021-07-11 13:55:00 -04:00 |
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50da38722a
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make airebo compatible with pair_modify nofdotr
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2021-07-11 08:47:30 -04:00 |
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bfc9df1302
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exclude tersoff/intel. fix newton off instantiation.
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2021-07-11 00:53:26 -04:00 |
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0e55c2c4f2
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Merge branch 'master' into nofdotr-tests-and-updates
# Conflicts:
# unittest/cplusplus/test_lammps_class.cpp
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2021-07-10 22:36:43 -04:00 |
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b2a396da3c
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Merge pull request #2828 from tomswinburne/snap-scale
Adding scale parameter to pair/snap for fix/adapt
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2021-07-07 16:10:11 -04:00 |
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9b31ed511b
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Merge branch 'fm' into ssc
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2021-07-06 17:31:58 +02:00 |
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40e83088b0
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update SNAP unit tests for added extract keyword
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2021-07-06 11:11:35 -04:00 |
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455b7b9392
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remove single precision floating point math and reformat
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2021-07-04 18:24:46 -04:00 |
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34fa0da60e
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Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
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2021-07-02 13:24:49 -04:00 |
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b1d16508fe
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small tweak to recover first initialization settings for consistent output
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2021-06-30 17:40:42 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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2d4bb8f38c
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rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH
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2021-06-29 19:45:38 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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dc3efd17d2
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rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
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2021-06-29 16:59:05 -04:00 |
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95f713bd38
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skip testing the fortran module if CMake cannot identify the fortran compiler
this avoids compilation failure with the new llvm based flang (aka f18)
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2021-06-21 17:25:29 -04:00 |
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ddc596170e
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Merge pull request #2803 from akohlmey/collected-small-changes
Collected small changes
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2021-06-21 12:59:16 -04:00 |
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2624e3fd8f
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add unit test for pair style rann
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2021-06-20 22:14:06 -04:00 |
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a4c8650d2a
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plug memory leaks in USER-PACE
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2021-06-20 21:29:49 -04:00 |
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2ca0a4df98
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add unit test for MLIAP SO3 descriptor
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2021-06-13 17:45:00 -04:00 |
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8b0a063059
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must not test for bonded interactions without MOLECULE package
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2021-06-06 18:37:14 -04:00 |
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fde2295685
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add comments to suppress useless warnings from LGTM
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2021-05-31 12:01:50 -04:00 |
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58625d800e
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also make CMake scripts in unittest tree consistent
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2021-05-25 15:10:18 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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ba854ec7c3
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changes required to cross-compile unit tests for windows
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2021-05-23 01:46:14 -04:00 |
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