jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
18,329 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

18329 Commits

Author SHA1 Message Date
Axel Kohlmeyer ed5678d646
Merge pull request #1673 from charlessievers/lammps_gjf 
Lammps fix langevin updates for gjf option
 2019-10-04 10:02:46 +02:00
Axel Kohlmeyer a102d2343e
Merge pull request #1692 from julient31/restart-correction 
Bug correction in the SPIN package, and fix nve/spin option modification
 2019-10-04 09:55:40 +02:00
Axel Kohlmeyer ed87faec17
Merge pull request #1697 from jrgissing/bond/react-angle-constraints 
Bond/react: angle constraints
 2019-10-04 09:54:23 +02:00
jrgissing 23040a98f8 adds an angle constraint option for reacting molecules 
also, previously, reaction templates had to contain more than two atoms
 2019-09-28 23:10:34 -06:00
Jacob Gissinger 0f7108028b
Merge pull request #55 from lammps/master 
rebase
 2019-09-27 21:25:02 -06:00
charlie sievers ca159b7b20 Fix langevin removed gjf special message and adapted whitespace style 2019-09-25 17:30:41 -07:00
charlie sievers 5927f056c5 Removed redundant and out of scope gjf info from fix_langevin.txt 2019-09-25 17:22:15 -07:00
charlie sievers b771225f3d Edit gjf option syntax within fix_langevin.txt 2019-09-25 17:19:27 -07:00
julient31 a6a78208aa Commit3 JT 092419 
- modified other doc files
 2019-09-24 16:01:37 -06:00
julient31 a0974bc09d Commit JT 092419 
- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
 2019-09-24 15:58:22 -06:00
julient31 2fad4e0f97 Commit JT 092419 
- corrected read_restart in exchange (same correct as in Neel)
 2019-09-24 14:50:55 -06:00
julient31 af1e119a7c Commit JT 092319 
- initial commit
- started correction restart pair_spin_neel.cpp
 2019-09-23 17:30:16 -06:00
charlie sievers cf13284bf4 change fsflag in fix_langevin_kokkos 2019-09-23 13:31:50 -07:00
charlie sievers 876a57209f resolve fsflag conflict fix_langevin 2019-09-23 13:29:10 -07:00
charlie sievers 61f4a4c498 add back fsflag fix_langevin 2019-09-23 13:18:31 -07:00
charlie sievers e51fc5a5bf remove comment to resolve conflict 2019-09-23 11:54:27 -07:00
charlie sievers 9635d228c2 switched fsflag for nvalues to reuse old name 2019-09-23 11:53:03 -07:00
charlie sievers a44f2cc3bb changed flag name in fix_langevin 2019-09-23 11:48:54 -07:00
charlie sievers d0d2797b41 Fixed conflicts 2019-09-23 11:46:16 -07:00
Axel Kohlmeyer aa2b885783
Merge pull request #1687 from akohlmey/next_patch_release 
Step version string for next patch release
 2019-09-19 17:18:12 -04:00
Axel Kohlmeyer d84cbe49a4
Merge pull request #1686 from cusentino/snap-WBe-example 
Added W-Be example to example/snap folder
 2019-09-19 15:38:35 -04:00
Axel Kohlmeyer 6f06b3ecf1
Merge pull request #1645 from jrgissing/bond/react-max_rxn-bug 
Bond/react: max_rxn bugfix + restart reaction counts
 2019-09-19 15:21:40 -04:00
Axel Kohlmeyer 3fd43224b3
update comments in example inputs 2019-09-19 15:17:52 -04:00
Axel Kohlmeyer b7d9337da4
remove a tab 2019-09-19 15:13:53 -04:00
Axel Kohlmeyer 077647b4e2
whitespace cleanup 2019-09-19 14:54:48 -04:00
Axel Kohlmeyer 95f59f5bf1
cosmetic changes 2019-09-19 13:58:30 -04:00
Axel Kohlmeyer 415698d570
update examples/README 2019-09-19 13:53:54 -04:00
Axel Kohlmeyer 12071eec1a
Merge pull request #1683 from wmbrownIntel/user-intel-g2s 
USER-INTEL: Explictly disabling G2S opts to improve lj/cut, eam, and …
 2019-09-19 13:48:05 -04:00
Axel Kohlmeyer 5c74782c84
step version for next patch release 2019-09-19 11:54:24 -04:00
Axel Kohlmeyer b0b340051c
Merge pull request #1684 from akohlmey/cxx-11-test 
Implement test for C++11 and document it
 2019-09-19 11:46:08 -04:00
Axel Kohlmeyer ed6dd1a632
Merge pull request #1666 from tanmoy7989/local_density 
added LD potential and wrote html-style doc
 2019-09-19 11:45:46 -04:00
Axel Kohlmeyer d4dbc32ba2
Merge pull request #1672 from akohlmey/dump-with-unit 
Add ITEM: UNITS line to native text format dumps
 2019-09-19 10:31:13 -04:00
Axel Kohlmeyer eab66f27fd
Merge pull request #1681 from akohlmey/collected-small-fixes 
Collected small changes for next patch release
 2019-09-19 10:27:54 -04:00
Axel Kohlmeyer c26c8aca4f
get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components 2019-09-19 07:34:27 -04:00
tanmoy.7989 b049b59015 revised documentation and added a citation trigger in .cpp file 2019-09-19 00:25:22 -07:00
Axel Kohlmeyer 5dba4b66c8
add warning banner to the LAMMPS output and refer to the C++11 issue on github 2019-09-18 16:56:14 -04:00
Mary Alice Cusentino e847777e43 Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
Axel Kohlmeyer 2ea11b3195
implement test for C++11 and document it 2019-09-18 15:50:26 -04:00
Axel Kohlmeyer df3fad3b49
output number of processors when reporting a mismatch on reading a restart 2019-09-18 14:35:12 -04:00
Axel Kohlmeyer 572235e66a
Merge pull request #1660 from tanmoy7989/reorder_remd_traj 
python tool to reorder replica traj
 2019-09-17 17:29:50 -04:00
Axel Kohlmeyer 28b634f20d
some more whitespace cleanup 2019-09-17 16:10:32 -04:00
Axel Kohlmeyer fd63b08f99
Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj 
# Conflicts:
#	tools/replica/reorder_remd_traj.py
 2019-09-17 16:09:13 -04:00
Axel Kohlmeyer 636a8aaef9
whitespace cleanup, mention pip install --user 2019-09-17 16:06:12 -04:00
charlie sievers aba472df3b removed excess line in langevin docs 2019-09-17 12:25:07 -07:00
charlie sievers eba10b10e8 Merge remote-tracking branch 'origin/master' into lammps_gjf 2019-09-17 12:08:12 -07:00
Axel Kohlmeyer d4d5f241eb
use improper style fourier instead of non-existing style opls 2019-09-17 14:48:58 -04:00
Axel Kohlmeyer 8ff6122560
correct documentation of improper style fourier 2019-09-17 14:48:11 -04:00
Michael Brown 5cf0a5bf6d USER-INTEL: Reverting whitespace in Makefiles from last changes. 2019-09-17 09:31:51 -07:00
W. Michael Brown 22f0ca7440
Merge branch 'master' into user-intel-g2s 2019-09-17 19:30:11 -07:00
Axel Kohlmeyer 7f037b6c30
some more whitespace cleanup 2019-09-17 12:05:04 -04:00