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6de9c09730
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Tweaked econs.py
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2021-12-23 16:35:30 -07:00 |
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19d469222a
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Added test for energy conservation
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2021-12-23 16:28:25 -07:00 |
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addb8948f9
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Able to run dynamics smoothly, does not conserve energy, but maybe that is a feature
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2021-12-23 15:01:41 -07:00 |
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c69edde55c
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Eliminated several undefined variables
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2021-12-10 18:30:44 -07:00 |
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591af3f560
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Eliminated obvious but hard to find error in neighbor list request
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2021-10-29 07:49:15 -06:00 |
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6d5506353b
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Eliminated a few mistakes,s till not working
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2021-10-24 15:45:24 -06:00 |
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f41d650294
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Added non-working pair script
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2021-10-03 17:59:33 -06:00 |
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0a4e85a1f3
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Added README.grid
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2021-08-26 11:58:39 -06:00 |
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ea3c89165a
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Resolved memory management issue exposed by RCB in in.grid.test
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2021-08-26 11:52:06 -06:00 |
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78f9c7b478
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Declared victory on compute grid and grid/local
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2021-08-25 17:52:53 -06:00 |
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f473ca498b
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Created in.grid.local, fixed some problems in src
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2021-08-22 19:24:23 -06:00 |
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1b1f6f29c2
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Updated grid.py to use sna/grid/local compute, but it seg-faults
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2021-08-22 18:44:35 -06:00 |
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94c97e83a2
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Added this helper file
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2021-08-22 18:30:02 -06:00 |
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a0197644f0
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Merge remote-tracking branch 'origin/master' into compute-grid-new
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2021-07-30 10:04:09 -06:00 |
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b9ab0eb607
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fix broken symbolic links
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2021-07-28 21:32:52 -04:00 |
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f192102da9
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move examples away from USER-MISC now that the package folder is gone
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2021-07-24 20:53:23 -04:00 |
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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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c78d4eab36
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update standard examples for new style names
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2021-07-21 22:52:43 -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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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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8a4820a033
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add data/units comments to example quip potential files
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2021-07-20 19:31:52 -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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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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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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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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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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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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2cf00a382e
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Completed merge to current master
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2021-07-14 13:47:55 -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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41a434ae1f
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fix compilation issues with new/old Intel compilers
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2021-07-11 14:09:17 -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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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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430e7e962f
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Merge branch 'master' into dielectric-updates
# Conflicts:
# src/DIELECTRIC/Install.sh
# src/DIELECTRIC/pppm_disp_dielectric.cpp
# src/DIELECTRIC/pppm_disp_dielectric.h
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2021-07-03 15:27:57 -04:00 |
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39039d261f
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Test6
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2021-07-02 15:37:49 -06:00 |
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01475cb3a8
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Test3
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2021-07-02 15:35:59 -06:00 |
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e102864c2d
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Test2
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2021-07-02 15:13:40 -06:00 |
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442585313c
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Test
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2021-07-02 15:11:14 -06:00 |
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cf6570d812
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Tweaked comments in grid examples
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2021-07-02 15:06:19 -06:00 |
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021e8a404d
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Updated example data files
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2021-07-02 12:20:26 -05:00 |
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58196d57f1
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New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat
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2021-07-01 00:51:55 -04:00 |
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