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a59a385d6e
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fix storage size for internal compute ids in fix plumed
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2019-01-31 02:55:37 -05:00 |
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d2846404bd
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update development workflow description to state of latest discussions
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2019-01-31 02:55:11 -05:00 |
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ee5f39d895
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Patch release 1 February 2019
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2019-01-30 16:16:32 -05:00 |
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1d6bf1ea7d
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add overlooked entry to Purge.list
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2019-01-30 18:05:10 +01:00 |
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e195d6faee
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Fixed issue with not setting i-j, j-i coefficients correctly
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2019-01-30 08:37:04 -07:00 |
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ccdfde4978
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Update example log file
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2019-01-30 15:16:35 +01:00 |
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136e247cd8
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compute entropy/atom - Use NL with ghost atoms only with avg yes
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2019-01-30 14:59:23 +01:00 |
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8cc593fe6b
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Merge pull request #1308 from agiliopadua/master
Fix in extract() method of pair_thole
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2019-01-30 08:12:30 +01:00 |
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08b1728a96
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Commit JT 012919
- commit tuesday evening, second day imp.
- dev. fix_neb_spin
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2019-01-29 13:05:03 -07:00 |
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f7bb48102f
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Fix in extract() method of pair_thole
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2019-01-29 18:03:12 +01:00 |
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bad6c8aa35
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Patch release 30 January 2019
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2019-01-29 13:37:50 +01:00 |
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1465352454
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some cleanups and small bugfixes to conform better with python conventions
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2019-01-28 17:37:05 -05:00 |
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0cae619320
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increase portability by using python modules instead of subprocesses
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2019-01-28 15:54:19 -05:00 |
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54b9a1335c
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Add Kokkos version of angle_cosine
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2019-01-28 11:29:28 -07:00 |
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b7ab017a76
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improve portability by using shutil.copyfile, os.path.join, and make -C
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2019-01-28 17:44:46 +01:00 |
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4fcfa4987a
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fix typo
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2019-01-28 14:56:47 +01:00 |
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53f600ea35
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use enable all available plumed modules when using download/compile mode
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2019-01-26 09:55:48 -05:00 |
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8c323a7056
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fix issue in USER-PLUMED due to incorrectly copying strings
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2019-01-26 05:58:41 -05:00 |
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21dac57c7c
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fix typo
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2019-01-26 05:16:38 -05:00 |
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6c72d15c31
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Merge branch 'core_soft' of https://github.com/agiliopadua/lammps into combined-user-fep-soft-updates
Resolved Conflicts:
doc/src/Commands_pair.txt
doc/src/pair_fep_soft.txt
doc/src/pair_style.txt
doc/src/pairs.txt
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2019-01-25 16:25:19 +01:00 |
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f2aab01e96
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Approximation in tail correction better explained
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2019-01-25 15:04:52 +01:00 |
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fb30d2d078
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Merge pull request #1303 from pastewka/19_dump_nc1
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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2019-01-25 10:42:46 +01:00 |
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a278df586d
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cleanup up rendezvous diagnostic output
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2019-01-24 09:56:21 -07:00 |
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1927659fb1
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fix cut-n-paste bug in extract_setting() method
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2019-01-24 17:55:37 +01:00 |
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272ff1dbdf
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link class2 soft-core pair styles from pair style overviews
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2019-01-24 11:20:12 -05:00 |
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06c8a67247
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Updated broken links to pair_fep_soft
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2019-01-24 17:10:39 +01:00 |
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1e3cc7784b
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update false positives list for spell checking
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2019-01-24 11:06:22 -05:00 |
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e83600eee3
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make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c)
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2019-01-24 10:54:17 -05:00 |
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5c09732dc3
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file spelling
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2019-01-24 10:49:47 -05:00 |
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82905dc62d
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correctly spell "through"
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2019-01-24 10:29:51 -05:00 |
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89a3f60289
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replace references to pair_lj_soft with pair_fep_soft in docs
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2019-01-24 15:49:46 +01:00 |
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a6ecd3d08c
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Merge branch 'core_soft' of https://github.com/agiliopadua/lammps into combined-user-fep-soft-updates
Resolved Conflicts:
doc/src/compute_fep.txt
doc/src/fix_adapt_fep.txt
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2019-01-24 15:41:41 +01:00 |
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1be589fb33
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Merge branch 'patch-2' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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2019-01-24 15:35:52 +01:00 |
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536e34974a
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Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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2019-01-24 15:33:30 +01:00 |
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4464f62c8f
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another permission fix
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2019-01-24 08:20:24 -05:00 |
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57b804eecf
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Merge pull request #1301 from stevenvdb/add-user-yaff
Fix mistake in mixing rules for mm3/switch3
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2019-01-24 14:16:36 +01:00 |
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a432b668f6
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Fix mistake in mixing rules for mm3/switch3
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2019-01-24 13:52:46 +01:00 |
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985913bce2
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Merge pull request #1297 from stevenvdb/add-user-yaff
Add USER-YAFF package for MOF simulations with QuickFF
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2019-01-24 11:05:55 +01:00 |
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f88c5e147a
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Merge pull request #1298 from jrgissing/bond/react-distance_constraints
Bond/react: add reaction constraints support
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2019-01-24 10:55:22 +01:00 |
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48542f1832
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permission update for some bundled PDF files
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2019-01-24 04:51:55 -05:00 |
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098f2906e0
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Merge pull request #1299 from ohenrich/user-cgdna
USER-CGDNA PDF docs update
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2019-01-24 10:50:44 +01:00 |
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f2544fa738
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remove (evil) tabs
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2019-01-24 04:44:54 -05:00 |
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4ce68cf5fd
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added diagnostic info for memory and balance info
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2019-01-23 16:01:10 -07:00 |
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9de0262155
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added rendezvous via all2all
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2019-01-23 14:49:52 -07:00 |
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0bfb34389b
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Consolidated doc of soft-core pair styles
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2019-01-23 20:56:54 +01:00 |
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bdbb36e570
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Merge branch 'master' into core_soft
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2019-01-23 12:04:22 +00:00 |
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012d5a55bf
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Consolidated doc for soft pair styles
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2019-01-23 12:02:23 +00:00 |
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5f3a7cbc33
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MAINT: Replaced special character with a space.
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2019-01-23 11:29:49 +01:00 |
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fbee21f495
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distance constraint: clarify use case in docs
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2019-01-22 23:22:51 -07:00 |
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7a10ac2019
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bond/react:reaction_constraints
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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2019-01-22 23:14:58 -07:00 |
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