da16a7e50b
Commit JT 040519
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- initial rotation with Rodrigues' formula + exception
- worked on neb_spin documentation
- removed pair/spin warning for neb/spin
2019-04-05 13:22:46 -06:00
619c2322e5
Merge remote-tracking branch 'upstream/master' into fix-elstop
2019-04-04 10:03:36 +03:00
0d78c7b43d
fix elstop: Rename to fix electron/stopping
2019-04-04 09:57:15 +03:00
e45e92b1cb
Commit JT 040319
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- improved examples
- start rework gneb init. (Rodrigues' formula)
2019-04-03 11:24:37 -06:00
778537e734
update micelle example for improved reproducibility
2019-04-02 22:32:15 -04:00
0b8332cedf
Commit2 JT 040119
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- improved verbose output
- work on examples
2019-04-01 17:52:59 -06:00
677974573a
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-04-01 16:12:11 -06:00
bbec50bef1
Add HMA examples
2019-03-29 15:06:49 -04:00
2ad9355140
Merge pull request #1383 from akohlmey/final-changes-for-patch
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Several small changes and tweaks for patch release
2019-03-27 17:00:56 -04:00
c4fd658e9d
rename micelle-rigid to micelle.rigid
2019-03-27 11:07:14 -04:00
1926c95625
correct micelle data file without overwriting the molecule ids
2019-03-26 19:08:58 -04:00
dbd458e9e3
update micelle example with corrected data file and rigid body input
2019-03-26 16:35:35 -04:00
5a6a8a9e57
Merge pull request #1379 from lammps/hyper
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Hyper-dynamics update
2019-03-26 16:30:37 -04:00
b8747ce8fb
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
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Conflicts:
doc/src/min_modify.txt
doc/src/min_spin.txt
examples/SPIN/spinmin/in.spinmin.bfo
examples/SPIN/spinmin/in.spinmin.iron
src/SPIN/fix_precession_spin.cpp
src/SPIN/min_spin.cpp
src/SPIN/min_spin.h
src/SPIN/pair_spin_dmi.cpp
src/SPIN/pair_spin_exchange.cpp
2019-03-26 10:59:21 -06:00
8c99752cec
Add fix elstop to USER-MISC
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Implements inelastic energy loss for fast particles in solids.
2019-03-26 10:08:20 +02:00
81a4d293db
Commit4 JT 032519
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- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
2019-03-25 15:43:58 -06:00
30be5e94d9
Commit3 JT 032519
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- updated the README file
- updated examples/SPIN/spinmin/
2019-03-25 14:22:16 -06:00
7a00997a14
Commit2 JT 032519
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- added equations for documentation
- updated examples (not calling fix nve/spin)
- replaced error message by warning in all pair/spin
2019-03-25 14:03:28 -06:00
a726362888
Commit JT 032519
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- adding all min files into new branch
- preparing branch for pull request of spin minimizer
2019-03-25 12:57:42 -06:00
de99dc8974
new output files
2019-03-25 09:54:28 -06:00
e9384b6b17
updating output files
2019-03-25 09:52:16 -06:00
3464464ea9
Update kim example query and log files
2019-03-22 20:20:47 -05:00
2cbf56846a
Commit JT 032019
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- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
2019-03-20 10:41:36 -06:00
741a7fe630
final touches to support compiling with libcurl transparently
2019-03-19 15:40:49 -04:00
0d4dbb8d73
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-03-19 09:01:27 -06:00
033a5c2721
Commit JT 031419
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- cleaned fix_neb_spin
- first working version
2019-03-14 11:07:24 -06:00
aca8ce1f53
Merge branch 'master' into hyper
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sync with GH master
2019-03-13 12:19:06 -06:00
f6fb8b220d
Commit 2 JT 031219
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- modified examples (gneb and spinmin now distinct)
- started documention for spinmin
2019-03-12 16:59:13 -06:00
cc2b5fbb80
Commit JT 031119
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- add min_post_force in precession
2019-03-11 17:37:44 -06:00
5fff18932d
Commit 2 JT 031119
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- new input files gneb and spinmin
2019-03-11 13:23:55 -06:00
14a00662e6
Commit JT 031119
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- first working version of spinmin
2019-03-11 13:04:03 -06:00
edd4b0cf25
Commit JT 030419
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- added minspin
- modifs before co
2019-03-04 07:35:02 -07:00
f0ec2e3279
refactoring of global and local hyper, including amended doc pages
2019-03-01 18:47:34 -07:00
c555f7e2ed
update permissions
2019-02-28 17:52:53 -05:00
14e6c126a8
Merge pull request #1314 from charlessievers/OptimizedDynamicalMatrix
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add command to compute the Dynamical Matrix
2019-02-28 17:08:36 -05:00
7062bc862e
remove third_order command and ASE based examples to be added in a new pull request
2019-02-28 15:21:48 -05:00
286112ffbc
count each force computation as one simulation step. this avoids accessing uninitialized data, too.
2019-02-28 11:00:55 -05:00
326a97624e
Merge pull request #1317 from ornladios/adios2-master
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USER-ADIOS package with ADIOS 2.x
2019-02-27 17:24:12 -05:00
73401d02c0
convert a couple of inputs from using pair style reax to reax/c
2019-02-27 16:08:41 -05:00
e6df92e65a
Merge pull request #1011 from ellio167/kim-v2-update
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KIM v2 update
2019-02-21 20:06:59 -05:00
3ad268739b
Add dump adios to PDF build. Update example config with better documentation
2019-02-20 17:02:48 -05:00
2de01cef45
Dump atom/adios and dump custom/adios command notifications
2019-02-20 16:21:07 -05:00
a4b9542ba9
remove personal runconf file. cleanup ADIOS2 xml config file for example
2019-02-20 09:02:24 -05:00
410d79d8b7
Add an example for USER/adios based on the balance example
2019-02-20 09:02:24 -05:00
35d2de298f
added license information to all files
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updated documentation
added example file
added graphene structure
2019-02-15 18:49:23 -05:00
4b8621e7ef
Added additional tutorials for the dynamical matrix calculator
2019-02-11 19:46:22 -08:00
6068a719ff
Updated example/kim/log.* files
2019-02-06 23:53:47 -06:00
9fcd69921f
Commit JT 020419
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- neb/spin implemneted
- rotational initial states to be implemented
- climbing image to be implemented
2019-02-04 11:27:00 -07:00
d677335b23
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2019-02-03 12:45:44 -06:00
adebe90315
Optimized Dynamical Matrix
2019-02-01 21:55:29 -08:00
