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d79b1b3145
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Tweak example and add reference logs
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2021-09-20 13:01:57 -06:00 |
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9feab449fb
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Add ACKS2 example
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2021-09-20 12:23:19 -06:00 |
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b4acacf5cb
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add minimal example and a unit test input
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2021-09-14 16:40:42 -04:00 |
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585f35235e
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add note to README files about age of the example
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2021-09-11 13:31:55 -04:00 |
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8cef98fae7
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update example to use current library interface. No need to use the namespace.
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2021-09-11 13:31:55 -04:00 |
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bd225e2484
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update example for dynamically loading LAMMPS with current library API
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2021-09-11 13:31:55 -04:00 |
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30558c0cd6
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convert plugin compilation to also use add_subdirectory() instead of external project
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2021-09-11 07:01:48 -04:00 |
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f9a972220e
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Fixing data compression in history, small update to model
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2021-09-09 09:00:21 -06:00 |
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0e72aae0a3
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Adding examples and misc bug fixes
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2021-09-08 18:39:56 -06:00 |
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90d95466c2
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add UNITS: metadata
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2021-08-27 23:21:04 -04:00 |
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c0b31c4384
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remove unneeded file
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2021-08-26 15:10:10 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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16d73c86ba
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adjust example TTM input scripts
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2021-08-26 13:37:00 -06:00 |
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62fcaedd33
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update example log files
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2021-08-26 13:25:46 -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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7b3e7d3d3a
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allow for command-line setting of initial temp
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2021-08-26 11:52:07 -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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bed13d9c63
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simply example scripts
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2021-08-25 14:09:58 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -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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661ec1acc3
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fix typo
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2021-08-17 21:55:22 -04:00 |
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01503535f4
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remove unused symlinks
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2021-08-17 10:48:09 -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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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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c49a533ad9
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reformat, simplify, add reference log files
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2021-07-29 15:40:43 -04:00 |
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dcff3d70e0
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simplify fix instance creation
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2021-07-29 15:18:58 -04:00 |
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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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