02da29513e
Merge branch 'master' into programmer-guide-updates
...
# Conflicts:
# doc/lammps.1
2021-09-09 23:34:46 -04:00
e2b44e89a7
Merge pull request #2927 from akohlmey/docs-update
...
Update documentation for the stable release
2021-09-09 23:03:12 -04:00
5e0c754d04
Fixing style issues
2021-09-09 14:17:39 -06:00
f9a972220e
Fixing data compression in history, small update to model
2021-09-09 09:00:21 -06:00
0e72aae0a3
Adding examples and misc bug fixes
2021-09-08 18:39:56 -06:00
8b9dd6b0c1
Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
2021-09-08 15:06:23 -06:00
085606454b
correct the size of title underline to prevent warning
2021-09-08 13:28:24 -05:00
c1dbc110d9
cosmetic changes for consistency
2021-09-07 19:12:59 -04:00
ad39aa85ab
update style guide and requirements/suggestions for contributions
2021-09-07 19:09:35 -04:00
1ae15cf8b7
Merge branch 'master' into programmer-guide-updates
2021-09-07 19:01:21 -04:00
3562c76a66
Update compute angle doc page
2021-09-07 19:00:22 -04:00
a16fd25840
minor tweak
2021-09-07 14:26:19 -04:00
55a802afe3
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-09-07 14:20:53 -04:00
19e6a9e0d8
Merge pull request #2924 from ohenrich/cg-dna
...
CG-DNA: Documentation Update
2021-09-07 14:12:07 -04:00
909376b14b
Merge branch 'master' into collected-small-changes
2021-09-07 13:32:21 -04:00
9a8a4a111f
include utils::binary_search in docs
2021-09-06 18:16:07 -04:00
31a8940ae8
use larger version of FFT grid comm image
2021-09-06 15:50:02 -04:00
bb8b0ef157
add section on PPPM
2021-09-06 12:23:49 -04:00
c1599ffb3e
spelling
2021-09-06 09:52:32 -04:00
d8ba7a3e9a
add discussion of OpenMP parallelization
2021-09-06 09:52:19 -04:00
bb0188ac1a
Corrected linking errors
2021-09-06 13:29:40 +01:00
57cea77fe9
Updated online docu
2021-09-06 11:38:21 +01:00
b132a7eb3a
Updated docu to new oxdna atom_style
2021-09-06 09:47:46 +01:00
6e17446f38
add section about parallelization in the OPENMP package
2021-09-05 22:42:42 -04:00
6e57f4f08f
fix typo
2021-09-05 22:10:00 -04:00
4fc9753a69
break large file into multiple smaller files by section and add toctree
2021-09-05 21:57:03 -04:00
94f03f169f
add section about neighbor list construction
2021-09-05 21:22:39 -04:00
d3af77a876
improve the load imbalance viz
2021-09-05 17:56:58 -04:00
b34a3cec1e
update man page with missing flags and correct URLs
2021-09-05 12:45:29 -04:00
0c2d8ad210
Merge branch 'master' into programmer-guide-updates
2021-09-05 12:45:15 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
59ef1737c6
add communication section
2021-09-03 22:42:01 -04:00
5be4fb86ea
use a more compact image
2021-09-03 21:05:16 -04:00
a98ded7722
adapt section about domain decomposition from paper
2021-09-03 16:59:41 -04:00
860421d084
add labelmap command to the command list
2021-09-03 15:03:48 -05:00
f768b701ee
add -skiprun command line flag that sets a timeout so that run and minimizations loops are skipped
2021-09-03 11:21:42 -04:00
0d765a824e
integrate file with description of include file conventions
2021-09-02 15:03:19 -04:00
5851692527
mention when testing may be added
2021-09-02 14:25:10 -04:00
bca9157405
Correct fix bond/swap doc page
2021-09-02 14:10:43 -04:00
ca7bab7e41
refactor style guide and integrate text from issue
2021-09-01 22:16:26 -04:00
72d92ac9e8
correct and clarify Python compatibility
2021-09-01 22:03:12 -04:00
af33724a38
update and reorder the description of the process for submitting contributions
2021-09-01 12:15:52 -04:00
7943cb2067
Merge branch 'master' into programmer-guide-updates
2021-08-31 18:27:25 -04:00
000b4c5fda
integrate fix ttm/grid properly into the documentation
2021-08-31 16:20:21 -04:00
c567f33cc1
apply spelling fixes and update formatting a little
2021-08-31 16:17:03 -04:00
ae2f0ef18d
whitespace
2021-08-31 16:05:11 -04:00
191e4671b6
Add section about how to output YAML or JSON
2021-08-31 11:28:13 -04:00
de0aa1e97a
Fixup ttm doc page
2021-08-31 11:28:08 -04:00
66fc0438a8
Merge branch 'master' into fix-ttm-grid
...
# Conflicts:
# doc/src/pair_snap.rst
2021-08-30 16:37:51 -04:00
284ed98fb8
fix spelling error and reformat paragraph
2021-08-29 22:08:49 -04:00
