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e08c4abb4b
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whitespace fixes
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2021-08-18 13:06:00 -04:00 |
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c57da0661d
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update package name
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2021-08-18 12:49:16 -04:00 |
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d7f9f9fead
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Updated documentation to include Kokkos accelerated NEMD styles.
Also tidied up header files and attribution to fit LAMMPS coding style.
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2021-08-18 15:23:46 +10:00 |
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96280dc185
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Merge branch 'master' into fix-property-array
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2021-08-17 12:19:27 -06:00 |
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e6af1eecb8
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resolved merge conflicts with master
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2021-08-17 11:55:33 -06:00 |
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18cc43a560
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extend ArgInfo class to also accept "i2_name" and "d2_name"
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2021-08-17 12:04:58 -04:00 |
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eb52f7c290
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Update Colvars to version 2021-08-06 (silence Coverity Scan warnings)
Also include PDF copy of the manual forgotten in previous PR.
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2021-08-06 10:32:37 -04:00 |
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0938bc8999
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update docs for hybrid style updates
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2021-08-02 21:53:31 -04:00 |
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5cdf55937d
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move pair style tracker to a better location
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2021-07-29 17:17:06 -04:00 |
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294ac76f41
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forgot to move pair style beck to EXTRA-PAIR
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2021-07-28 18:33:33 -04:00 |
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269690b771
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document hard package dependencies
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2021-07-27 18:21:22 -04:00 |
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c4eee478b1
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move back to src for dependencies
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2021-07-27 15:53:35 -04:00 |
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3ff096e517
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Merge pull request #2848 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2021-07-27 14:24:12 -04:00 |
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f7f85822a9
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move some more computes from EXTRA-COMPUTE back to src because of dependencies
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2021-07-27 12:07:27 -04:00 |
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8838fbc1c3
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Merge pull request #2850 from akohlmey/lammps-gather-bonds
Implement lammps_gather_bonds() into the C-library interface and the Python module
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2021-07-27 11:30:19 -04:00 |
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ec069595f7
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move compute orientorder/atom because compute coord/atom depends on it
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2021-07-27 11:16:40 -04:00 |
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2d488bab6b
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Merge branch 'master' into collected-small-changes
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2021-07-27 11:15:00 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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829bc8a617
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update equation for updated NEB code
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2021-07-26 18:45:37 -04:00 |
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fdc75dcf35
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add lammps_gather_bonds() function to the C library interface
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2021-07-26 18:32:06 -04:00 |
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1fa621d02d
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correct quoted screen output
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2021-07-25 21:18:52 -04:00 |
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ef244c3061
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small updates to the introduction
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2021-07-25 21:05:33 -04:00 |
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7e6a06b1cc
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update Pizza.py URLs
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2021-07-25 21:04:26 -04:00 |
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0513ba2df5
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spelling
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2021-07-25 20:28:14 -04:00 |
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5a79429f03
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fix up some more package designations and clean up some legacy formatting
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2021-07-25 20:23:37 -04:00 |
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afc54639c4
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update references to USER-MISC package
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2021-07-25 10:42:35 -04:00 |
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41db4235d6
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update package names for pair style moved away from USER-MISC
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2021-07-25 10:28:40 -04:00 |
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513e792ece
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fix required package message
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2021-07-25 10:15:15 -04:00 |
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9d9b089700
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get rid of references to USER-MISC in the general discussion
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2021-07-25 10:03:16 -04:00 |
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2e4119dca7
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update package list and details for newly created packages and removed USER-MISC
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2021-07-24 21:01:19 -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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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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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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