395a9d3739
Fold hma compute into USER-MISC
2019-06-19 16:12:15 -04:00
0bc648e23e
add message quit protocol, to allow for non-quantum MD steps
2019-06-18 14:30:30 -06:00
e9666f585f
update log files for kolmogorov/crespi/full potential
2019-06-17 15:46:54 -04:00
92615bda3a
update kolmogorov/crespi/full example input for recent change in REBO
2019-06-17 07:38:11 -04:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
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Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
45a2f9ae68
Merge remote-tracking branch 'upstream/master'
2019-06-10 16:15:07 -04:00
c9fe5810c1
add log outputs for updated kim_style command input examples
2019-05-30 21:52:23 -04:00
24a63f0f31
update kim_style command semantics as discussed in PR #1440
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this also adds documentation of error messages in the kim_style header
2019-05-30 21:51:13 -04:00
35be1724e3
Commit JT 052819
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- corrected examples in examples/SPIN/dipole_spin
- modified warning message in src/SPIN/pair_spin_dipole_*.cpp
2019-05-28 15:31:03 -06:00
b3a01694b7
remove leftover fix qeq/reax command
2019-05-27 23:34:05 -04:00
4619018ead
provide more simulator model variant input examples
2019-05-27 23:26:26 -04:00
ce46d52c8a
add new 'kim_style' command as front end for KIM simulator (and regular) models
2019-05-24 10:23:26 -04:00
49d9089a63
USER-PAFI examples
2019-05-22 13:50:07 +02:00
646d833027
USER-PAFI
2019-05-22 10:29:29 +02:00
82b50706bd
Commit2 JT 052019
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- some corrections in the examples
- deleted an old doc files (now redundant)
2019-05-20 22:09:59 -06:00
e90eed9120
Commit JT 052019
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- deleted old doc
- renamed new doc files
2019-05-20 21:48:05 -06:00
5f2f7d1575
Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin
2019-05-20 21:35:52 -06:00
3e60ec9be1
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
2019-05-20 21:35:16 -06:00
38a8c765f0
add support species checking
2019-05-20 22:54:20 -04:00
0349e9fee9
update/correct list of example folders
2019-05-20 15:08:33 -04:00
fbb78e7b78
Commit JT 051719
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- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
2019-05-17 15:04:14 -06:00
0c0b106924
Commit2 JT 051519
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- started doc pair_spin_dipole.txt
- renamed all pair/spin/dipole
- created and tested example pair/spin/dipole/cut
2019-05-15 20:49:05 -06:00
fd168068a1
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/fix_nve_spin.h
2019-05-14 17:41:58 -06:00
2c51511325
update logfiles for SPIN package with cubic anisotropy
2019-05-14 15:49:41 -04:00
091dbfa265
Merge pull request #1457 from julient31/fix_cubic_aniso
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Adding a cubic anisotropy in the SPIN package, documentation corrections
2019-05-14 15:08:21 -04:00
11f223416c
Commit JT 051319
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- added a cubic anisotropy in fix_precession_spin
- added associated doc and examples
- corrected neb/spin commands in doc/src/
- added tools/spin/ description
2019-05-13 16:59:39 -06:00
805cc18b2d
Merge branch 'master' into e3b
2019-05-12 22:22:31 -05:00
2f580380a4
adjust drip potential example for new requirements for pair style rebo. recreate log files
2019-05-09 12:29:38 -04:00
47cf17e5c8
Merge branch 'master' into pair_drip
2019-05-09 12:19:41 -04:00
da75fc3eaa
incorporate compute_pe_e3b into compute_pair
2019-05-08 09:05:09 -05:00
db54b03751
Force line length to 80
2019-05-04 22:55:22 -05:00
24e41bc085
Update doc and examples due to the change of parameters
2019-05-04 22:24:05 -05:00
fd3eade6d2
update reference date and examples for changes in REBO
2019-05-04 20:42:36 -04:00
c2b2be5d6f
Merge branch 'master' into github-rebo-bugfix
2019-05-04 19:09:52 -04:00
99430767df
Start devel of native support for KIM simulator models
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* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
2019-04-30 21:48:50 -05:00
8d9697dbf6
Merge pull request #1420 from dsbolin/gran_mods
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Updates and bugfixes to GRANULAR package
2019-04-29 14:16:25 -04:00
f052509015
Merge pull request #1421 from julient31/gneb_spin
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Adding a GNEB implementation in the SPIN package
2019-04-29 14:14:58 -04:00
97baee4931
Commit2 JT 042919
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- modified energy/torque tolerance for faster convergence in
examples/SPIN/gneb/skyrmion/in.gneb.skyrmion
2019-04-29 08:23:57 -06:00
98daf8f825
optimize granular examples and include logs
2019-04-29 09:48:57 -04:00
795cdf456f
simplify example and skip the system generation step, so it gives consistent results in serial and parallel
2019-04-25 19:02:35 -04:00
7c3f619e13
Commit JT 042519
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- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
2019-04-25 09:18:33 -06:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
ba7882c1ff
Add parameter file and example
2019-04-19 14:17:57 -05:00
69e7a2a237
add e3b water model
2019-04-16 11:32:47 -05:00
d0826f2838
Added granular example input scripts
2019-04-13 23:52:30 -06:00
70c816aa02
Commit JT 041019
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- corrected setforce/spin
- added an example
- added the documentation (in setforce)
- updated the Howto_spin documentation
2019-04-10 13:18:33 -06:00
4af22a723d
Fixes several bugs in fix wall/gran, wall/gran/region:
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1. Radius of curvature for curved regions was incorrectly used to compute wall-particle overlaps
2. Uninitialized values of rolling and twisting history could produce crashes in
cases that don't initialize these to 0 by default. These are now initialized to 0.
3. Fixed a bug with the use of 'NULL' for specification of the tangential stiffness for
wall/gran and wall/gran/region
2019-04-09 16:40:49 -06:00
814b9b9378
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-04-08 11:26:48 -06:00
1501e9ba8a
Commit3 JT 040819
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- README and interpolate.c for in examples/SPIN/gneb/interpolate/
2019-04-08 11:22:02 -06:00
1e07ef6f87
Added example for pouring of particles on flat wall with new granular pair style
2019-04-08 09:13:22 -06:00
