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ae85ca18fc
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provide multiple and more specific pull request templates
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2019-02-07 15:53:46 +01:00 |
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4d192e541e
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update github contribution guidelines text
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2019-02-07 14:58:52 +01:00 |
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f80c577b3c
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Merge pull request #1316 from akohlmey/python-portable-header
Rename python.h to lmppython.h
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2019-02-07 14:05:49 +01:00 |
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510641c065
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Merge pull request #1319 from lammps/akohlmey-new-issue-templates
Update issue templates to have a different template for bug reports and feature requests.
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2019-02-07 14:02:10 +01:00 |
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ebcbc5bdbd
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fix some formatting and spelling/grammar errors in bug report template
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2019-02-06 17:32:44 -05:00 |
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c9a7513dc6
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remove outdated generic issue template
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2019-02-06 17:26:59 -05:00 |
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17cd92a3f2
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Update issue templates
Take advantage of the fact, that GitHub now allows to have separate issue templates for bug reports and feature requests
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2019-02-06 17:15:52 -05:00 |
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7e1f760b72
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rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
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2019-02-04 14:24:53 -05:00 |
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d6eaf73db1
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Merge pull request #1307 from akohlmey/next-patch-release
Patch release 1 February 2019
patch_1Feb2019
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2019-02-01 20:22:18 +01:00 |
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2b5073fb90
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Merge pull request #1311 from akohlmey/correct-delete-callback
Correct calls to atom->delete_callback()
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2019-02-01 17:25:25 +01:00 |
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f2a977884c
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Merge pull request #1290 from akohlmey/python-script-portability
Use argparse module in for Install.py scripts in lib and further portability and consistency enhancements. Some lint removal as well.
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2019-02-01 01:18:40 +01:00 |
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bc2eeaf22a
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remove extraneous atom->delete_callback()
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2019-01-31 19:10:14 -05:00 |
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5c927d484e
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add missing atom->delete_callback()
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2019-01-31 19:09:59 -05:00 |
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8ee1fefe19
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add pointer to README and Manual to help.
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2019-01-31 18:46:43 -05:00 |
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763dda64af
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update lib/gpu/README to current state
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2019-01-31 18:45:17 -05:00 |
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a9f8b17cbd
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Merge pull request #1282 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2019-02-01 00:24:15 +01:00 |
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f28ab59695
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output bounding box info for regions, if present
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2019-01-31 18:12:56 -05:00 |
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2e60e461a0
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must convert regions bounding box to lattice coordinates before checking to reduce lattice creation range
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2019-01-31 18:12:37 -05:00 |
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d6a918f4fd
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Merge pull request #1270 from akohlmey/get-moltemplate-from-web
Replace bundled moltemplate distribution with installation instructions only
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2019-01-31 22:58:31 +01:00 |
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7606529f03
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Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
Combined USER-FEP related updates
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2019-01-31 22:57:51 +01:00 |
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cdb07f9f06
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Merge pull request #1310 from akohlmey/reaxc-with-qeq-shielded
Support using fix qeq/shielded with pair style reax/c
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2019-01-31 22:57:31 +01:00 |
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0cce3387bb
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Merge pull request #1285 from Adrian-Diaz/4D-grow-memory
Added 4D memory grow routine
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2019-01-31 17:32:45 +01:00 |
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a93d8dda3c
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add example input and logfiles for using fix qeq/shielded with pair style reax/c
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2019-01-31 14:14:29 +01:00 |
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327ca344ff
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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
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2019-01-31 13:49:05 +01:00 |
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c5256624e8
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document coul/streitz and reax/c keywords to extract qeq parameters from pair styles
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2019-01-31 13:48:06 +01:00 |
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ae6fb92478
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whitespace cleanup
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2019-01-31 12:02:43 +01:00 |
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14ab0ec459
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remove references to pre-installed packages as this was changed with the 22 August 2018 version
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2019-01-31 12:02:22 +01:00 |
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8338969af5
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bugfix for create_atoms region optimization
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2019-01-31 11:46:03 +01:00 |
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ef5c327f74
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Merge branch 'master' into collected-small-changes
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2019-01-31 11:45:15 +01:00 |
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06d5c1d62f
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Merge pull request #1279 from akohlmey/create-atoms-bounding-box
Optimize performance of create_atoms for large boxes and small regions
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2019-01-31 09:39:55 +01:00 |
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0e1c6082b0
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Merge pull request #1309 from PabloPiaggi/pair_entropy
compute entropy/atom - enhancement/optimization
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2019-01-31 09:36:44 +01:00 |
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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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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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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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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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