|
|
95797d643b
|
addition of extract & reinit methods in improper.h
|
2025-02-06 15:31:04 +02:00 |
|
|
|
c10219da9e
|
Merge pull request #4451 from akohlmey/next_release
Step version strings for next feature release
patch_4Feb2025
|
2025-02-04 13:31:31 -05:00 |
|
|
|
2777984355
|
Merge pull request #4461 from akohlmey/last-minute-fixes
Last minute fixes for next feature release
|
2025-02-04 09:51:39 -05:00 |
|
|
|
3fb8857be5
|
relax epsilon for tests on ARM64
|
2025-02-03 22:19:12 -05:00 |
|
|
|
113b2e47f0
|
must set val.iarg before processing any arguments
|
2025-02-03 22:18:45 -05:00 |
|
|
|
a01ac8c907
|
use byref() instead of pointer() to pass pointers to ctypes objects to C
|
2025-02-03 22:18:17 -05:00 |
|
|
|
995d6ab41f
|
Merge branch 'develop' into next_release
|
2025-02-03 17:55:37 -05:00 |
|
|
|
87dae19019
|
Merge pull request #4459 from akohlmey/collected-small-fixes
Collected small fixes and changes
|
2025-02-03 17:43:41 -05:00 |
|
|
|
848a4300fe
|
Merge branch 'develop' into collected-small-fixes
|
2025-02-03 14:54:38 -05:00 |
|
|
|
3b62892fc3
|
Merge pull request #4450 from rbberger/rberger/python_numpy_wrapper_fixes
python: numpy wrapper handle error cases
|
2025-02-03 14:53:52 -05:00 |
|
|
|
06506aa23b
|
Merge pull request #4415 from evoyiatzis/patch-2
Allow definition of prism region using equal style variables
|
2025-02-03 14:50:00 -05:00 |
|
|
|
8a0027e788
|
improve phrase
|
2025-02-03 11:40:56 -05:00 |
|
|
|
b17699a56a
|
Merge pull request #4460 from ndtrung81/fixed-failed-regression-tests
Fixed the failed regression test with Lost atoms in an EFF example input, and added reference log files
|
2025-02-03 11:38:53 -05:00 |
|
|
|
a0253fba2d
|
update instructions for building static executable, add flatpak build info
|
2025-02-02 11:10:33 -05:00 |
|
|
|
e567e4cdd6
|
update notes on release processing steps
|
2025-02-02 04:41:32 -05:00 |
|
|
|
6dfc4f343c
|
update copyright date
|
2025-02-02 04:41:02 -05:00 |
|
|
|
22eb984e68
|
expand deprecation warnings
|
2025-02-01 22:37:52 -05:00 |
|
|
|
d1e65d0b9a
|
remove extra comma
|
2025-02-01 22:33:32 -05:00 |
|
|
|
54832b2091
|
plug file descriptor leak
|
2025-02-01 21:33:33 -05:00 |
|
|
|
38b1efa9d4
|
fix small memory leak
|
2025-02-01 20:16:34 -05:00 |
|
|
|
7f9423a1ee
|
fix small memory leak
|
2025-02-01 17:48:45 -05:00 |
|
|
|
e9f07af140
|
added the reference log files for example inputs under PACKAGES/eff
|
2025-02-01 14:55:38 -06:00 |
|
|
|
d17186a8fa
|
remove multi/old from docs and print deprecation warning when used
also convert error messages to use new error location indicator API
|
2025-02-01 15:29:27 -05:00 |
|
|
|
e9e4addacb
|
remove remaining references to removed minimizer style fire/old
|
2025-02-01 11:46:35 -05:00 |
|
|
|
f89ba1f354
|
update ReaxFF reference log files for current version of LAMMPS and use consistent names
|
2025-02-01 11:22:59 -05:00 |
|
|
|
3f5630c073
|
clarify and explain that there may not be neighbor list statistics data
|
2025-02-01 09:19:33 -05:00 |
|
|
|
64ec02b87d
|
convert fix ave/correlate/long and fix ave/grid to new error APIs
|
2025-02-01 09:03:56 -05:00 |
|
|
|
920337963b
|
reduce compiler warnings from unused variables, modernize a few loops.
|
2025-02-01 04:48:00 -05:00 |
|
|
|
8f23701352
|
must build plugins on Windows, too.
|
2025-02-01 02:07:01 -05:00 |
|
|
|
ebf81c0363
|
add tests for dreiding h-bond potentials
|
2025-02-01 02:01:48 -05:00 |
|
|
|
62d703a1f4
|
fixed lost atoms error with smaller time step for energy conservation and added reference log files for PACKAGES/eff/Auger-Adamantane
|
2025-01-31 23:13:31 -06:00 |
|
|
|
8b8e10d54f
|
update regex for Windows
|
2025-01-31 23:30:33 -05:00 |
|
|
|
8e90e77a64
|
remove accidentally renamed file
|
2025-01-31 23:21:54 -05:00 |
|
|
|
541f81ba93
|
use full path when loading plugins
|
2025-01-31 23:19:56 -05:00 |
|
|
|
3a58f9a5aa
|
delegate handling of multi-config path to CMake (if version 3.20 or later)
|
2025-01-31 22:50:13 -05:00 |
|
|
|
52fcfcaab1
|
fix typo
|
2025-01-31 22:04:57 -05:00 |
|
|
|
d96136f23d
|
cstdbool header is deprecated and no longer needed with recent compilers
|
2025-01-31 22:01:06 -05:00 |
|
|
|
21f77a9275
|
update docs for Error::ARGZERO constant
|
2025-01-31 21:53:29 -05:00 |
|
|
|
fdc3823969
|
fix typo
|
2025-01-31 21:50:22 -05:00 |
|
|
|
eb1174b54b
|
try to work around the ambiguity of 0 and null pointers
|
2025-01-31 21:48:29 -05:00 |
|
|
|
29b5fce5e4
|
do not define __INTEL_COMPILER to __INTEL_LLVM_COMPILER instead test for either
This shortcut will create problems for features that do not exist for
the Intel LLVM based compiler.
|
2025-01-31 21:20:44 -05:00 |
|
|
|
381f141384
|
correct some overeager changes
|
2025-01-31 21:19:13 -05:00 |
|
|
|
6da7e4aa47
|
update molecule file tester for changed error messages
|
2025-01-31 21:06:11 -05:00 |
|
|
|
be1be668a2
|
modernize error messages for processing molecule files
|
2025-01-31 20:33:47 -05:00 |
|
|
|
1dc5f8739a
|
bugfix from @jtclem for molecule files with multiple molecule IDs
|
2025-01-31 20:32:58 -05:00 |
|
|
|
7d7cdf3e08
|
get past spell checker
|
2025-01-31 17:50:06 -05:00 |
|
|
|
a83b45c0fb
|
use simpler std::string concatenation instead of implicit fmt::format() processing
|
2025-01-31 17:49:59 -05:00 |
|
|
|
9eb3e35255
|
add error URLs for molecule files
|
2025-01-31 17:49:49 -05:00 |
|
|
|
6f6adc05ce
|
reassign error URL numbers to match list in pull request
|
2025-01-31 17:49:24 -05:00 |
|
|
|
c5f287d747
|
Merge pull request #4453 from akohlmey/partial-error-explanations
Partial error explanation changes
|
2025-01-31 14:37:19 -05:00 |
|
