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0723bf3db7
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setup issues with fix numdiff
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2020-03-02 13:32:05 -07:00 |
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0e58c1b299
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fix issues with restoring box-shifted coords
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2020-02-28 12:55:27 -07:00 |
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aaed572b01
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Merge branch 'fix_numerical_differentiation' of github.com:charlessievers/lammps into charlie
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2020-02-28 12:53:28 -07:00 |
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cdb4275ced
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fix issue with restoring box-shifted atom coords
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2020-02-28 12:53:04 -07:00 |
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fbee5966f6
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added cstring back to includes
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2020-02-27 14:42:31 -07:00 |
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7a720ee9cf
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removed cstring from includes and fixed style warnings
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2020-02-27 13:54:29 -07:00 |
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10fa9aa074
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added cstring to includes
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2020-02-27 11:37:02 -07:00 |
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35f4a62566
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Change final displace atom to reset atom to save on memory and computation
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2020-02-27 11:31:33 -07:00 |
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236535f61b
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fixed include, fixed numdiff forces getting called before initialization
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2020-02-27 10:48:46 -07:00 |
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67bfda532f
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mods to fix numdiff
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2020-02-27 09:52:23 -07:00 |
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49873f765c
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Added comment to credit myself
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2020-02-25 16:53:04 -07:00 |
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f18f2537e6
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Updated error/warnings section
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2020-02-25 16:35:54 -07:00 |
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b0eb940b05
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Added numdiff to false positives
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2020-02-25 16:30:13 -07:00 |
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72891aacb2
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Fixed groups not working
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2020-02-25 16:23:35 -07:00 |
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809d481fd1
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Merge branch 'master' of https://github.com/charlessievers/lammps into fix_numerical_differentiation
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2020-02-25 15:35:53 -07:00 |
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13bff07606
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Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array
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2020-02-25 15:32:37 -07:00 |
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e083f38c59
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Merge pull request #1892 from sef43/master
temper timeout synchronization fix
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2020-02-25 13:26:30 -05:00 |
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958d5ca05b
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Merge pull request #1897 from akohlmey/user-sdpd-atom-style-check
Add check for required atom properties in USER-SDPD
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2020-02-25 13:26:00 -05:00 |
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bf62646977
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add check for required atom properties to USER-SDPD
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2020-02-25 14:08:55 +01:00 |
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f1ad4ed66b
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update the internal timeout clock across replica when we stop parallel tempering
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2020-02-23 05:09:25 -05:00 |
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c3fc680ccd
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apply timeout bugfix to temper variants in USER-MISC
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2020-02-23 05:04:21 -05:00 |
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d226f5d02c
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cosmetic changes
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2020-02-23 05:03:50 -05:00 |
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35483a95cd
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temper timeout synchronization fix
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2020-02-22 23:39:59 +00:00 |
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95de4f38c9
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Edit includes
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2020-02-20 23:35:47 -07:00 |
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f0cf7ba3c0
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First draft of numerical difference fix
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2020-02-20 23:15:53 -07:00 |
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7434267f57
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Merge pull request #1886 from mariellaippolito/master
Updates to qmmm package
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2020-02-18 11:00:39 -05:00 |
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be847dc12d
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Merge pull request #1885 from akohlmey/remove-cpp11-check
Remove C++11 check for stable release
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2020-02-18 10:59:56 -05:00 |
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012dce93a0
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Update package build docs for building the USER-QMMM package
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2020-02-18 15:12:31 +01:00 |
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cc3a7c37cb
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more lib compilation updates
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2020-02-18 11:16:08 +01:00 |
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36458a95b7
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Updated
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2020-02-18 10:59:51 +01:00 |
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387a283157
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more lib compilation updates
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2020-02-18 10:55:13 +01:00 |
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82b57bd3b8
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Upfated Makefile.foo inside lib/qmmm
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2020-02-18 10:47:04 +01:00 |
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960553db58
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remove C++11 check for stable release
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2020-02-17 15:09:24 -05:00 |
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ad125bf36a
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Merge pull request #1881 from akohlmey/next_lammps_version
Update version string for next patch release
patch_18Feb2020
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2020-02-17 14:53:17 -05:00 |
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fe6f6b3002
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Merge pull request #1869 from akohlmey/doc-continued-refactoring
More documentation refactoring for embedding math expressions
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2020-02-17 13:06:07 -05:00 |
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f9bee338dd
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Merge pull request #1875 from akohlmey/collected-small-fixes
Collected small bug fixes and updates
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2020-02-17 11:40:27 -05:00 |
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f69c6196a0
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Merge branch 'master' into doc-continued-refactoring
# Conflicts:
# doc/src/compute_fep.rst
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2020-02-17 17:37:10 +01:00 |
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c8561ecef0
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Merge pull request #1879 from akohlmey/user-plumed-update
Update USER-PLUMED to include support for version 2.6.0. Fix bug in API check
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2020-02-17 11:32:10 -05:00 |
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d01b0ed543
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Merge pull request #1882 from agiliopadua/docs
Convert documentation of compute_fep, pair_fep_soft, pair_nm to mathjax
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2020-02-17 11:31:43 -05:00 |
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b30670d405
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correct some grammar and style issues in describing using/building LAMMPS on windows
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2020-02-17 10:27:57 +01:00 |
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4a2f05d333
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convert pair styles srp to tersoff
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2020-02-16 13:42:37 -05:00 |
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3f5bb96aed
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pair ufm to pair zbl
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2020-02-15 16:47:32 -05:00 |
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a508138510
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convert wall fixes to embedded math
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2020-02-15 12:13:32 -05:00 |
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b25f781071
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convert docs for more fixes
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2020-02-15 11:35:21 -05:00 |
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0e2604fc80
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Convert documentation of compute_fep and pair_fep_soft to mathjax
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2020-02-15 16:19:39 +01:00 |
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fd8cd6faa5
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typeset hyperdynamics fix docs with embedded math
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2020-02-15 06:50:04 -05:00 |
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b0de48e47f
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convert some more fixes
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2020-02-15 02:31:50 -05:00 |
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f4b64e8d91
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fix typo in comment
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2020-02-14 18:29:11 -05:00 |
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07c5adc57a
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we need more specific matches to correctly handle TIME and TIMESTEP items
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2020-02-14 16:07:34 -05:00 |
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381ac888c8
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initialize cut_respa to NULL in constructor to avoid uninitialized access
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2020-02-14 15:51:38 -05:00 |
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