|
|
28d84b4fcb
|
Missed wrap_extract_compute.cpp in prior commit
|
2022-09-26 08:57:32 -05:00 |
|
|
|
7cd5d7b357
|
Added lammps_has_error
|
2022-09-26 08:57:03 -05:00 |
|
|
|
bada1fb348
|
Finished extract_compute and its unit tests and documentation
|
2022-09-25 23:54:18 -05:00 |
|
|
|
26e269aacd
|
continued ork on extract_compute unit tests
|
2022-09-24 12:04:27 -05:00 |
|
|
|
69627eee8d
|
Merged with fortran-tinkering
|
2022-09-23 22:11:24 -05:00 |
|
|
|
a94cfe175b
|
add c/python unit tests for lammps_error()
|
2022-09-23 18:59:29 -04:00 |
|
|
|
cc0fc01d1c
|
Implemented extract_compute and started writing unit test for it
|
2022-09-23 16:23:51 -05:00 |
|
|
|
86d1aacf7e
|
add function to dispatch LAMMPS errors to library interfaces
|
2022-09-23 16:28:15 -04:00 |
|
|
|
0f2a7d3f33
|
Merge branch 'develop' into fortran-tinkering
|
2022-09-23 12:41:39 -04:00 |
|
|
|
d9e2be4b75
|
updates to the fortran module docs to make it more consistent, fix links, add example similar to C library docs
|
2022-09-23 12:41:31 -04:00 |
|
|
|
2a14397318
|
fix broken link
|
2022-09-23 11:10:06 -04:00 |
|
|
|
6532640362
|
spelling
|
2022-09-23 10:23:32 -04:00 |
|
|
|
ac0080f2df
|
Reintroduced some stashed doc edits
|
2022-09-23 07:20:49 -05:00 |
|
|
|
5f5397f61b
|
Added unit tests for x and v
|
2022-09-22 22:23:31 -05:00 |
|
|
|
ae4404201f
|
Forgot to add the unit test files to the commit....
|
2022-09-22 19:55:10 -05:00 |
|
|
|
aff5200ded
|
Implemented extract_atom, updated docs, added some unit tests
|
2022-09-22 19:16:15 -05:00 |
|
|
|
e230a3bb5b
|
Merge pull request #3450 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2022-09-22 17:24:08 -04:00 |
|
|
|
3c5e446165
|
avoid null pointer dereference
|
2022-09-22 13:21:54 -04:00 |
|
|
|
24fd02725c
|
make operator precedence explicit
|
2022-09-22 13:21:33 -04:00 |
|
|
|
96f04237c1
|
fix memory leak and avoid uninitialized data access
|
2022-09-22 13:16:38 -04:00 |
|
|
|
4f0caca9d8
|
make sure data is initialized
|
2022-09-22 13:05:32 -04:00 |
|
|
|
659ac90537
|
Merge branch 'develop' into collected-small-changes
|
2022-09-22 12:25:30 -04:00 |
|
|
|
422042bf66
|
Merge pull request #3455 from lammps/fix-pair-min-tweak
Adjust fix pair to work better with minimization
|
2022-09-22 12:25:04 -04:00 |
|
|
|
4a072d10db
|
make sure array is initialized
|
2022-09-22 12:24:09 -04:00 |
|
|
|
e3729e51e8
|
remove unused method, modernize errors and access to molecule class, reformat
|
2022-09-22 12:23:52 -04:00 |
|
|
|
6fac8f1688
|
remove unused NeighRequest member variable index
|
2022-09-22 11:32:14 -04:00 |
|
|
|
6c9c61e763
|
remove debug output
|
2022-09-22 10:45:53 -04:00 |
|
|
|
2b27fd8acb
|
address possible initialization issues reported by coverity scan
|
2022-09-22 10:34:23 -04:00 |
|
|
|
4f0cdcbe37
|
Merge branch 'develop' into collected-small-changes
|
2022-09-22 10:25:20 -04:00 |
|
|
|
13b34a9d69
|
Merge pull request #3448 from jtclemm/BPM
Updates to BPM package
|
2022-09-21 20:02:40 -04:00 |
|
|
|
90212a6c35
|
Merge branch 'BPM' of github.com:jtclemm/lammps into BPM
|
2022-09-21 15:28:35 -06:00 |
|
|
|
fc969bc99b
|
Adding parentheses to logic statement in fix update/special/bonds
|
2022-09-21 15:28:23 -06:00 |
|
|
|
39763444c5
|
add lasttime check to fix pair
|
2022-09-21 14:03:04 -06:00 |
|
|
|
0343ad09ea
|
additional formatting updates
|
2022-09-21 15:58:12 -04:00 |
|
|
|
ad76bb2997
|
Merge branch 'patch-2' into collected-small-changes
|
2022-09-21 15:52:29 -04:00 |
|
|
|
51b323fc76
|
Fixing typo in pair_gayberne.rst
Fixing typo in the documentation
|
2022-09-21 20:01:38 +02:00 |
|
|
|
7c2013d862
|
silence compiler warnings
|
2022-09-21 10:01:53 -04:00 |
|
|
|
83b36f7e4b
|
fix some minor documentation issues
|
2022-09-21 09:41:55 -04:00 |
|
|
|
72fab8d5f5
|
must depend on libflammps so that there is no race condition
|
2022-09-18 16:35:28 -04:00 |
|
|
|
8d6629cb80
|
update MDI library to version 1.4.12 which plugs memory leaks on initialization
|
2022-09-18 11:04:57 -04:00 |
|
|
|
2d81980de1
|
Merge branch 'lammps:develop' into fortran-tinkering
|
2022-09-15 21:33:51 -05:00 |
|
|
|
fc7e39be05
|
Fixing overlooked merge conflict in dump_modify.rst
|
2022-09-15 16:13:53 -06:00 |
|
|
|
85bbc4ae47
|
Clarifying documentation on use of store/local BPM option
|
2022-09-15 16:08:33 -06:00 |
|
|
|
f764260c53
|
Removing BPM bond coefficients from data files
|
2022-09-15 15:47:31 -06:00 |
|
|
|
211d5c468e
|
fixing merge conflicts
|
2022-09-15 14:49:21 -06:00 |
|
|
|
e745c8aac4
|
Merge pull request #3446 from akohlmey/next-patch-release
Update versions strings for the next patch release
patch_15Sep2022
|
2022-09-15 12:33:37 -04:00 |
|
|
|
3bf7712edf
|
Merge pull request #3444 from lammps/sticker-bond-test
Fix bond/swap upgrade with more randomization of bond selection
|
2022-09-15 11:11:23 -04:00 |
|
|
|
3770c02752
|
fix typo
|
2022-09-15 09:22:20 -04:00 |
|
|
|
5f2445f215
|
Merge branch 'develop' into sticker-bond-test
|
2022-09-15 09:20:58 -04:00 |
|
|
|
c31542fecb
|
Merge pull request #3369 from lammps/fix-pair-dump-skip
Fix pair plus dump skip
|
2022-09-15 09:06:37 -04:00 |
|
