|
|
60d03f34cc
|
update create.f with changes from NIST database
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
|
2022-02-10 14:41:25 -05:00 |
|
|
|
bae6526b5f
|
Add missing doc entry
|
2022-02-04 17:55:37 -05:00 |
|
|
|
293d529ee9
|
Add lammps_flush_buffers() library function
|
2022-02-04 10:40:05 -05:00 |
|
|
|
a124ee4f44
|
Merge pull request #2233 from charlessievers/OptimizedDynamicalMatrix
Dynamical_matrix and third_order features+update
|
2022-01-31 12:57:28 -05:00 |
|
|
|
dad72a612a
|
correct statement (PPPM **does** support triclinic for a while already)
|
2022-01-29 08:18:08 -05:00 |
|
|
|
fbecf0051e
|
Merge remote-tracking branch 'upstream/develop' into numdiff-stress
|
2022-01-28 18:36:27 -07:00 |
|
|
|
a9481733a0
|
Finished debugging, testing, documenting
|
2022-01-28 18:34:30 -07:00 |
|
|
|
2a3a7c387b
|
Merge pull request #3103 from tc387/CR-update
fixed ewald self-energy update and updated documentation
|
2022-01-28 16:37:11 -05:00 |
|
|
|
4225c6c288
|
whitespace
|
2022-01-28 14:48:34 -05:00 |
|
|
|
d6a6f64576
|
Merge pull request #3090 from rbberger/modernize_use_override
Modernize to C++11: use override
|
2022-01-28 14:10:45 -05:00 |
|
|
|
17cb137f3e
|
Merge branch 'master' into OptimizedDynamicalMatrix
|
2022-01-28 11:08:31 -08:00 |
|
|
|
e4fe0a37a1
|
fixed ewald self-energy update and updated documentation
|
2022-01-27 16:48:22 -06:00 |
|
|
|
d51017ff50
|
Merge pull request #3095 from akohlmey/collect-small-changes
Collected small changes and fixes
|
2022-01-26 12:04:44 -05:00 |
|
|
|
0b693e729d
|
Whitespace
|
2022-01-24 17:33:36 -07:00 |
|
|
|
c914fc6baf
|
Small doc tweak
|
2022-01-24 16:33:11 -07:00 |
|
|
|
67af170929
|
Sorting is not required for balancing
|
2022-01-24 16:22:55 -07:00 |
|
|
|
aeb25b5a37
|
Tweak docs
|
2022-01-24 15:28:40 -07:00 |
|
|
|
1d60e4c463
|
Add docs
|
2022-01-24 15:16:49 -07:00 |
|
|
|
7aed8954a5
|
Add paragraphs in Modify_style.rst
|
2022-01-22 11:03:44 -05:00 |
|
|
|
3311b1344c
|
consolidate pair-wise vs pairwise spelling
|
2022-01-21 10:48:35 -05:00 |
|
|
|
3a6bd2e698
|
update comment about pair_write restrictions
|
2022-01-21 10:47:49 -05:00 |
|
|
|
1e7969c7b9
|
add new pair styles harmonic/cut and harmonic/cut/omp
|
2022-01-15 19:34:47 -05:00 |
|
|
|
1f924e9fc1
|
Merge pull request #3071 from akohlmey/collected-small-changes
Collected small changes and bug fixes
|
2022-01-06 19:22:30 -05:00 |
|
|
|
8e0622d523
|
Merge pull request #3046 from donatas-surblys/centroid-stress-constraint-rigid
Centroid atomic stress for shake, rattle and rigid/small
|
2022-01-05 12:36:27 -05:00 |
|
|
|
e5416a9fee
|
update documentation for new centroid stress for shake and rigid/small
|
2022-01-05 19:02:25 +09:00 |
|
|
|
8439f87b76
|
make consistent with other reference
|
2022-01-03 18:26:56 -05:00 |
|
|
|
de404d1ed8
|
Merge branch 'update_doc_file' of github.com:jddietz/lammps into collected-small-changes
|
2022-01-03 18:26:01 -05:00 |
|
|
|
a9a568aefa
|
Updated references for pair_nm.rst
|
2022-01-03 11:50:04 -10:00 |
|
|
|
90726ca088
|
explain that the computed force in python pair is force/r same as in Pair:single()
|
2022-01-03 10:12:51 -05:00 |
|
|
|
f3c5593c50
|
correct code example
|
2022-01-01 16:40:54 -05:00 |
|
|
|
cf9429dc68
|
implement overloads so that utils::*numeric() functions can be safely used with std::string()
|
2021-12-30 11:03:37 -05:00 |
|
|
|
b39d1993bb
|
Merge pull request #3052 from lammps/time-dumps2
Time-dependent dumps for variable timestep (alternate implementation)
|
2021-12-23 16:34:12 -05:00 |
|
|
|
6af36075ba
|
Merge pull request #3064 from rbberger/collected-small-changes
Collected small changes and fixes
|
2021-12-23 16:13:35 -05:00 |
|
|
|
23f1c9de60
|
Merge branch 'develop' into time-dumps2
|
2021-12-23 14:29:04 -05:00 |
|
|
|
3748a14582
|
warn about problems with the MPIIO package
|
2021-12-23 01:59:45 -05:00 |
|
|
|
09944f5d7a
|
Merge pull request #2996 from stanmoore1/compute_phase
Add compute ave/sphere/atom
|
2021-12-22 21:16:25 -05:00 |
|
|
|
8f62cd79f4
|
add missing list entry
|
2021-12-22 19:55:06 -05:00 |
|
|
|
cde7dd34fd
|
Doc update
|
2021-12-21 16:46:53 -07:00 |
|
|
|
1bbf45784b
|
Rename and relocate
|
2021-12-21 16:29:11 -07:00 |
|
|
|
5932a3f6f9
|
Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
|
2021-12-21 12:58:24 -07:00 |
|
|
|
8ed35832f4
|
Merge branch 'develop' into time-dumps2
|
2021-12-21 14:16:23 -05:00 |
|
|
|
e06222099a
|
Small tweak to docs
|
2021-12-21 11:51:30 -07:00 |
|
|
|
ded48cc031
|
more optimizations and extend to other dump styles
|
2021-12-21 10:57:42 -07:00 |
|
|
|
2533abb266
|
Add doc page
|
2021-12-21 10:46:23 -07:00 |
|
|
|
97b5651633
|
minor correction to angle class2
|
2021-12-20 10:33:05 -07:00 |
|
|
|
40c0925cb4
|
Updated and added third order kokkos
|
2021-12-14 14:25:49 -08:00 |
|
|
|
4be0e0a4e5
|
Merge branch 'develop' of https://github.com/lammps/lammps into big_dump_sort
|
2021-12-14 08:00:14 -07:00 |
|
|
|
62cdf7ab2d
|
update docs
|
2021-12-14 09:13:05 -05:00 |
|
|
|
ccdb939a40
|
Merge pull request #3054 from nw13slx/rerun_bin
Support binary native dump files with read_dump and rerun
|
2021-12-13 19:22:00 -05:00 |
|
|
|
2b85799729
|
Updating MISC to EXTRA-X in doc files
|
2021-12-13 12:27:00 -07:00 |
|
