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6adac6b637
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Merge branch 'master' into parse-logical-keyword
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2021-09-20 20:41:48 -04:00 |
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100da95e3a
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convert yes/no on/off flags in the package command(s)
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2021-09-20 16:15:24 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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e6fb0e3bd8
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small tweaks
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2021-09-17 16:51:37 -04:00 |
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16c063cba5
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Fix OPENMP install script properly remove -DLMP_OPENMP from Makefile.packages
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2021-08-30 18:39:24 -04:00 |
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a66f3dfbdd
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Merge branch 'master' into fix-ttm-grid
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2021-08-27 19:56:42 -04:00 |
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0879484827
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sync OPENMP package with new GridComm syntax
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2021-08-27 09:48:35 -06:00 |
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0d8c58db02
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synchronize DomainOMP::pbc() code with Domain::pbc()
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2021-08-26 07:41:57 -04:00 |
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a7f4bbffcf
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avoid segfault when trying to apply (strict) pbc or convert to/from fractional coordinates on an MPI rank without atoms
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2021-08-26 07:10:47 -04:00 |
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9a19a814e4
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apply clang-format to packages
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2021-08-23 21:06:33 -04:00 |
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7046b75861
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remove evil tabs
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2021-08-19 10:06:34 -04:00 |
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a901427ee0
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Merge pull request #2876 from akohlmey/address-lgtm-issues
Address code quality issues flagged by lgtm.com
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2021-08-17 08:53:09 -04:00 |
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3e99e24f41
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make calls to virtual functions from constructors explicit
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2021-08-13 05:50:44 -04:00 |
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156790df2c
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apply changes to modify class
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2021-08-07 10:08:58 -04:00 |
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e29bd3d157
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update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
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2021-08-06 14:07:43 -04:00 |
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f46e1c98f7
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removed dead code and make consistent with non-OPENMP version
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2021-07-28 16:16:42 -04:00 |
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9cf50eb4db
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add allocation and reduction for per-atom stress with OpenMP
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2021-07-21 22:44:18 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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b20fcbd686
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implement per-atom stress and nofdotr support for reax/c/omp
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2021-07-21 16:00:28 -04:00 |
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e0ba11fbf0
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update LAMMPS homepage URL
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2021-07-12 16:19:31 -04:00 |
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f4239530bd
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recover virial and nofdotr related changes by @athomps and @akohlmey
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2021-07-12 15:58:27 -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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5e096a7f9f
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correct ev_tally4() for pair_modify nofdotr
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2021-07-11 16:04:17 -04:00 |
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0dcca23cdb
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whitespace
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2021-07-11 09:22:38 -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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03c55c14bc
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avoid unneeded computations/tallying, small cleanups
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2021-07-11 01:10:19 -04:00 |
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467410d934
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recover compilation due to changes in utility functions. still needs fixing
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2021-07-11 00:55:45 -04:00 |
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f82096c46c
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correct nofdotr handling for tersoff styles
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2021-07-11 00:55:22 -04:00 |
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eff03f1493
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reformat and use std::numeric_limits<double>::min() instead of DBL_MIN (Posix-only)
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2021-07-10 23:40:30 -04:00 |
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2d9ea81b94
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fix bug with virial tally in edip/omp
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2021-07-10 23:18:27 -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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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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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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