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d2684a2370
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Merge branch 'master' into package-reorganization2
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2021-07-23 07:41:10 -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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e12070316b
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fix spelling issue
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2021-07-21 22:00:18 -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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f53c1978cc
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swap groups in the example snippet to get consistent pressure and heat flux sign
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2021-07-21 10:23:12 -04:00 |
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d16f751413
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Merge branch 'master' into package-reorganization2
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2021-07-21 10:23:04 -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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6604508b55
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Merge branch 'master' into collected-small-changes
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2021-07-20 19:39:10 -04:00 |
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96389213ab
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Merge pull request #2788 from jtclemm/track-contacts
Track properties of pair interactions
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2021-07-20 19:38:21 -04:00 |
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b9cc8c8d24
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Merge branch 'master' into collected-small-changes
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2021-07-20 18:14:02 -04:00 |
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2718596d65
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Merge pull request #2835 from ohenrich/cg-dna
Documentation: CG-DNA package
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2021-07-20 18:03:34 -04:00 |
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63794aa698
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Merge branch 'master' into track-contacts
# Conflicts:
# doc/src/Packages_details.rst
# src/DIELECTRIC/pair_coul_cut_dielectric.h
# src/MISC/fix_pair_tracker.cpp
# src/MISC/fix_pair_tracker.h
# src/MISC/pair_tracker.cpp
# src/MISC/pair_tracker.h
# src/pair_tracker.h
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2021-07-20 16:19:38 -04:00 |
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06d5bcb19b
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Merge branch 'master' into collected-small-changes
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2021-07-20 16:02:46 -04:00 |
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d8ca3e4b16
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add support for automatically downloading and building libquip
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2021-07-20 16:00:42 -04:00 |
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eeea566093
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correct typo
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2021-07-20 14:32:30 -04:00 |
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2a4b60d597
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in the output info section: flux -> flow
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2021-07-20 18:03:11 +09:00 |
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6fd1cda2a6
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update documentaion for heat/flux/tally and heat/flux/virial/tally
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2021-07-20 17:48:12 +09:00 |
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cfd9e31d18
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add links to heat/flux/virial/tally and add short descriptions for tally computes
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2021-07-20 13:31:41 +09:00 |
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a1082f4de9
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fix typo
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2021-07-19 12:15:43 -04:00 |
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52156ccb35
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Merge branch 'master' into package-reorganization2
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2021-07-19 11:07:42 -04:00 |
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ef72ea9dd9
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Fixed whitespace issues
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2021-07-19 11:49:27 +01:00 |
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2881f95d7a
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Merge branch 'cg-dna' of https://github.com/ohenrich/lammps into cg-dna
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2021-07-19 11:23:50 +01:00 |
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15b3b6445e
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Updated tests and documentation, added warning message
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2021-07-19 11:22:06 +01:00 |
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536ba492fb
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error out on trying to dump strings or variables
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2021-07-18 17:47:01 -04:00 |
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57df891572
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avoid duplicate label
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2021-07-17 07:49:41 -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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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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fb1e757524
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Merge branch 'lammps:master' into cg-dna
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2021-07-16 12:58:26 +01:00 |
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b7a17dc25d
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Added warning message in documentation and dsDNA ring test in examples
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2021-07-16 12:57:21 +01:00 |
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741e13743c
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-15 17:23:56 -04:00 |
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95792ac928
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Merge pull request #2833 from athomps/delete-last-mol
Delete last mol
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2021-07-15 17:16:48 -04:00 |
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dc70f97ad4
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restore changes from upstream that were undone by incorrectly resolving merge conflicts
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2021-07-15 15:44:35 -04:00 |
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d97ea4ebf6
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make dependency of CG-DNA on ASPHERE and MOLECULE a hard dependency
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2021-07-15 15:42:50 -04:00 |
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e99b8ed07c
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Merge branch 'master' into cg-dna
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2021-07-15 13:37:24 +01:00 |
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fb73382c94
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Documented restriction on molecular count >= 1 for fix rigid
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2021-07-14 11:13:54 -06:00 |
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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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0540ce547b
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Merge branch 'master' into package-reorganization2
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2021-07-12 11:45:27 -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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eecc012525
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sphinx 4.1.0 failes to parse utils::logmesg(lmp,format,...) template function
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2021-07-11 14:56:47 -04:00 |
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9898941169
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update tersoff docs about tersoff/intel requiring intel compilers
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2021-07-11 08:00:01 -04:00 |
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6571a84884
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move some styles around
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2021-07-09 16:54:00 -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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46d5d9724a
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move interlayer potentials to their own package
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2021-07-07 15:52:53 -04:00 |
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39bd342913
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Resolved conflict
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2021-07-07 10:04:05 +01:00 |
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c9ddee5e38
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Merge pull request #2824 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2021-07-06 20:58:23 -04:00 |
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91790e8586
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Update Commands_kspace.rst
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2021-07-06 20:21:34 -04:00 |
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d041e5cba0
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we require at least zstd API version 1.4
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2021-07-06 13:39:07 -04:00 |
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71f82e81d7
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Merge branch 'snap-scale' into fm
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2021-07-06 17:23:24 +02:00 |
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3675bef2b0
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doc
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2021-07-06 14:06:27 +02:00 |
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4b81802ae8
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Created new feature branch for PR as per request
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2021-07-05 16:07:40 +01:00 |
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