|
|
69d081cd6a
|
prefer system provided OpenCL library on macOS
|
2021-05-07 09:28:13 -04:00 |
|
|
|
09d59a981e
|
fix typo reported on MatSci forum
|
2021-05-07 07:23:52 -04:00 |
|
|
|
b36cf85c31
|
update Swig interface definition file with added APIs. reorder to match library.h.
|
2021-05-06 20:50:21 -04:00 |
|
|
|
b392b63224
|
clarify non-mixing behavior
|
2021-05-06 18:00:22 -04:00 |
|
|
|
7b9d721c08
|
fix typos
|
2021-05-06 18:00:11 -04:00 |
|
|
|
54884c978a
|
Merge pull request #2742 from rbberger/offline_builds
Add tool to support offline builds
|
2021-05-05 23:54:55 -04:00 |
|
|
|
13fb03cf2c
|
fix typo
|
2021-05-05 23:22:05 -04:00 |
|
|
|
bdbe773a08
|
add documentation for offline building scripts
|
2021-05-05 23:20:01 -04:00 |
|
|
|
4e737b5645
|
add offline folder to tools README file
|
2021-05-05 23:19:32 -04:00 |
|
|
|
09684b776f
|
Merge pull request #2750 from akohlmey/update-bop
Updated pair style bop
|
2021-05-04 20:59:26 -04:00 |
|
|
|
2b33bafbc9
|
Merge pull request #2748 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
|
2021-05-04 18:51:43 -04:00 |
|
|
|
78202ac0ec
|
cosmetic changes
|
2021-05-04 14:42:17 -04:00 |
|
|
|
b22b2dcba1
|
refactor write_tables()
|
2021-05-04 11:50:44 -04:00 |
|
|
|
df0f628ad1
|
eliminate TripletParameters struct
|
2021-05-04 11:26:40 -04:00 |
|
|
|
6a24302247
|
update URLs in comment header
|
2021-05-04 11:26:18 -04:00 |
|
|
|
ec9fd8c724
|
simplify exception handling since PotentialFileReader will catch most of them already
|
2021-05-04 11:09:36 -04:00 |
|
|
|
2d67a2630d
|
ifdef out write_tables() method by default
|
2021-05-04 11:01:41 -04:00 |
|
|
|
48360bedfa
|
use PotentialFileReader instead of TextFileReader
|
2021-05-04 10:48:57 -04:00 |
|
|
|
978d47caef
|
use utils::open_potential() to simplify path expansion and unit checking
|
2021-05-04 07:19:26 -04:00 |
|
|
|
4f9f87c8ab
|
include TabularFunction class
|
2021-05-04 00:24:12 -04:00 |
|
|
|
9137c579ba
|
update bop unit tests
|
2021-05-04 00:07:49 -04:00 |
|
|
|
329cb9c400
|
print message about reading the potential file name and date
|
2021-05-03 23:34:05 -04:00 |
|
|
|
90a57f5328
|
modernize code, especially the potential file reader, and plug memory leaks
|
2021-05-03 23:16:02 -04:00 |
|
|
|
37f26fc5fe
|
update standard element map to bop_elements and check for missing elements
|
2021-05-03 20:19:21 -04:00 |
|
|
|
199e750eb1
|
small tweaks to pass unit tests on FreeBSD
|
2021-05-03 16:33:04 -04:00 |
|
|
|
69224ea682
|
must skip this test if USER-OMP is installed but OpenMP not enabled
|
2021-05-03 15:30:48 -04:00 |
|
|
|
8e2ecbc7ac
|
detect Linux distribution, if possible and include in OS info output
|
2021-05-03 12:12:15 -04:00 |
|
|
|
8cf2cd5875
|
update for 32-bit MinGW64 compatibility
|
2021-05-03 11:38:41 -04:00 |
|
|
|
37cd51f3e4
|
tar file was updated one more time
|
2021-05-02 23:30:02 -04:00 |
|
|
|
16964e12bc
|
remove fragile OpenMP thread checks
|
2021-05-02 22:06:08 -04:00 |
|
|
|
7e04c6933d
|
update opencl-loader library to be compatible with mingw 8 and later
|
2021-05-02 22:04:27 -04:00 |
|
|
|
7f8b136724
|
split TabularFunction class to separate files
|
2021-04-30 21:57:41 -04:00 |
|
|
|
4331260b22
|
update src/.gitignore
|
2021-04-30 21:50:02 -04:00 |
|
|
|
5578f57d8a
|
get rid of shadowed variables, sort includes, and replace "me" with "comm->me"
|
2021-04-30 20:32:37 -04:00 |
|
|
|
3ddae82cc4
|
NULL -> nullptr
|
2021-04-30 20:22:24 -04:00 |
|
|
|
7339493f6e
|
update format in header and silence compiler warnings
|
2021-04-30 20:20:57 -04:00 |
|
|
|
17102f5b37
|
update BOP pair style from Xiaowang Zhou
|
2021-04-30 20:13:25 -04:00 |
|
|
|
ce9ead95e7
|
updated BOP potential files from Xiaowang Zhou
|
2021-04-30 20:11:25 -04:00 |
|
|
|
b4a70880d9
|
Merge pull request #2745 from rbberger/gpu_updates
Updates to the GPU package
|
2021-04-30 19:32:44 -04:00 |
|
|
|
74a382a304
|
Merge pull request #2744 from akohlmey/update-opencl
Update OpenCL ICD loader library to OpenCL specifications version 3.0.7
|
2021-04-30 18:55:09 -04:00 |
|
|
|
fe2a6eb8e7
|
Add quotes in instructions
|
2021-04-30 18:47:00 -04:00 |
|
|
|
dfa9f15817
|
Use URL-encoded PIP_FIND_LINKS to support spaces in paths
|
2021-04-30 18:18:58 -04:00 |
|
|
|
ee0e48ff86
|
Update README.md
|
2021-04-30 18:00:29 -04:00 |
|
|
|
7994bb320f
|
Add more quotes
|
2021-04-30 17:52:32 -04:00 |
|
|
|
17242550c1
|
Update comment
|
2021-04-30 17:09:48 -04:00 |
|
|
|
d8220e2773
|
CMake: Rebuild OpenCL kernel headers when code changes
|
2021-04-30 17:04:12 -04:00 |
|
|
|
6f5881e151
|
Merge pull request #2710 from msvbd/dpd_extended
Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
|
2021-04-30 13:26:16 -04:00 |
|
|
|
8d8158396f
|
Merge pull request #2721 from agiliopadua/examples
New examples for FEP calculation and references in doc pages
|
2021-04-30 12:55:57 -04:00 |
|
|
|
85ba1e9e3b
|
Fix documentation build by adding explicit dependency to six
|
2021-04-30 12:27:21 -04:00 |
|
|
|
b7fb28f940
|
Merge pull request #2719 from akohlmey/varargs-log-error-functions
Overload utils::logmesg(), Error::all(), and Error::one() so they can take a format string and a variable number of arguments
|
2021-04-30 12:12:13 -04:00 |
|
