|
|
f736248efb
|
replace calls to pow() with faster functions for integer powers
|
2022-07-25 09:17:37 -04:00 |
|
|
|
6dc9664087
|
avoid uninitialized data access
|
2022-07-25 09:06:09 -04:00 |
|
|
|
e99494d838
|
fix copy-n-paste error
|
2022-07-25 09:02:54 -04:00 |
|
|
|
bcc49aca84
|
fix logic issue
|
2022-07-25 09:01:26 -04:00 |
|
|
|
762e79c49d
|
initialize possibly uninitialized variabled
|
2022-07-25 09:01:14 -04:00 |
|
|
|
40920ac6e1
|
improved error messages for duplicate or missing entries in manybody potential files
|
2022-07-22 12:41:43 -04:00 |
|
|
|
48ad917d9e
|
initialized pointers to null
|
2022-07-22 05:33:12 -04:00 |
|
|
|
c9c9139fd6
|
fix off-by-one error and resulting out-of-bounds write access.
|
2022-07-22 05:21:13 -04:00 |
|
|
|
5761647894
|
plug memory leak
|
2022-07-22 05:15:50 -04:00 |
|
|
|
3c99a6b5c4
|
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
|
2022-07-20 17:01:44 -04:00 |
|
|
|
3685d6974a
|
reorder initializers to silence compiler warning
|
2022-07-18 14:01:18 -04:00 |
|
|
|
34cb0b7047
|
add support for dump_modify colname to dump local
|
2022-07-17 11:46:19 -04:00 |
|
|
|
a9c072488a
|
fix cut-n-paste error and improve error message
|
2022-07-17 11:42:28 -04:00 |
|
|
|
e856bb2364
|
silence static code analysis warnings about integer overflows
|
2022-07-16 10:26:57 -04:00 |
|
|
|
34aca71258
|
disallow use of variable functions vdisplace(), swiggle(), and cwiggle() with fix dt/reset
|
2022-07-16 10:26:56 -04:00 |
|
|
|
d51069b363
|
fix cut-n-paste typo
|
2022-07-16 10:26:56 -04:00 |
|
|
|
9e1685211b
|
allow ramp(x,y) to be used in between runs (returning x) and avoid division by zero on run 0
|
2022-07-16 10:26:56 -04:00 |
|
|
|
a829d607ce
|
work around issues with Intel compilers compiling the GPU package
|
2022-07-16 10:26:56 -04:00 |
|
|
|
f478ca3b4d
|
Merge pull request #3337 from vpalkar/pair-srp-react
Adding pair style srp/react
|
2022-07-15 18:59:49 -04:00 |
|
|
|
151a7f7039
|
Merge pull request #3336 from MolSSI-MDI/mdi_fix
Minor improvements and bugfixes to the mdi/qm fix
|
2022-07-15 16:57:18 -04:00 |
|
|
|
3761cff688
|
Merge pull request #3331 from jrgissing/bond/react-bugfixes
Bond/react bugfixes
|
2022-07-15 16:18:30 -04:00 |
|
|
|
2f3115372d
|
Remove debug lines from fix_mdi_qm.cpp
|
2022-07-15 20:00:44 +00:00 |
|
|
|
a393569083
|
Merge pull request #3343 from yskmiyazaki/style-sdk-update
Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
|
2022-07-15 14:54:41 -04:00 |
|
|
|
70eec9a55c
|
Merge pull request #3339 from jtclemm/patch_contact_atom
Redoing groups in compute contact/atom
|
2022-07-15 14:47:03 -04:00 |
|
|
|
8b1734d4c3
|
whitespace
|
2022-07-15 12:18:15 -04:00 |
|
|
|
897d9de2ed
|
whitespace
|
2022-07-15 12:16:15 -04:00 |
|
|
|
d05c4b529a
|
Add natoms check to mdi/qm fix
|
2022-07-15 15:22:07 +00:00 |
|
|
|
4c7825e5c7
|
Inverting if statements
|
2022-07-15 09:20:07 -06:00 |
|
|
|
5b0313f758
|
cosmetic
|
2022-07-14 19:13:49 -04:00 |
|
|
|
df2e16cc23
|
Fix bug in vtk dump
|
2022-07-14 16:57:19 +02:00 |
|
|
|
62d0277f34
|
Merge pull request #3341 from stanmoore1/hybrid_cutoffs
Add pair_modify option to allow separate cutoffs for each neigh list …
|
2022-07-13 10:51:55 -04:00 |
|
|
|
f78bdf80e6
|
whitespace
|
2022-07-13 03:19:25 -04:00 |
|
|
|
4a747fa40c
|
Merge branch 'develop' into amoeba
|
2022-07-13 03:14:39 -04:00 |
|
|
|
ad2f7bcc44
|
Add missing dependency
|
2022-07-12 13:49:03 -06:00 |
|
|
|
5986c607d0
|
Add logic to only select intel/omp trim
|
2022-07-12 13:37:19 -06:00 |
|
|
|
d63e450998
|
Whitespace
|
2022-07-12 10:44:54 -06:00 |
|
|
|
be1396dab0
|
Add trim methods for INTEL
|
2022-07-12 09:58:00 -06:00 |
|
|
|
1cc5b8aa95
|
Add trim methods from OPENMP
|
2022-07-12 09:14:52 -06:00 |
|
|
|
d67ab73a89
|
Revert 56dc342
|
2022-07-12 09:13:07 -06:00 |
|
|
|
56dc342b5b
|
Disable trim from OPENMP and INTEL packages
|
2022-07-12 08:25:20 -06:00 |
|
|
|
4cb38038c8
|
fix segfault in pair style hybrid/scaled due to unallocated data
|
2022-07-12 00:14:53 -04:00 |
|
|
|
f0d8ced6ff
|
fix uninitialized variable bug
|
2022-07-12 00:03:36 -04:00 |
|
|
|
51ac15bdc7
|
Fix sorting issue
|
2022-07-11 17:06:12 -06:00 |
|
|
|
a37121d425
|
Merge pull request #3344 from akohlmey/read_dump_no_timestep
Add option to read_dump that prevents resetting the timestep
|
2022-07-11 19:02:46 -04:00 |
|
|
|
f795cf0001
|
typo
|
2022-07-11 11:22:06 -06:00 |
|
|
|
66b99008ef
|
Fix memory issue
|
2022-07-11 11:18:54 -06:00 |
|
|
|
6ffde544e1
|
Change default
|
2022-07-11 10:23:55 -06:00 |
|
|
|
1bdaf9c99f
|
Small tweak to clarify doc page
|
2022-07-11 10:22:08 -06:00 |
|
|
|
97824a6d46
|
Fix logic issue
|
2022-07-11 09:04:51 -06:00 |
|
|
|
35afe94ec1
|
fixed a line in CG-SPICA/README
|
2022-07-11 11:52:45 +09:00 |
|
