698256f4fe
update fedora singularity image to Fedora 35
2022-01-12 08:17:54 -05:00
c03cdfdf60
Add libyaml-cpp dev package
2021-12-01 14:00:08 -05:00
195455faa8
Update GPU and NVIDIA container definitions
2021-12-01 13:48:54 -05:00
e75312ddf6
Update ROCm containers to v4.5.0
2021-12-01 13:24:07 -05:00
ff919af3ef
Update container bundled PLUMED to v2.7.3
2021-12-01 11:39:05 -05:00
e0770a2ac0
Add Ubuntu 20.04 OneAPI container definition
2021-12-01 10:41:01 -05:00
229ce0a61b
Merge pull request #3027 from yihengwuKP/fix-reorder-remd
...
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-17 14:11:12 -05:00
1c1cd60baf
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-15 18:21:17 -06:00
1a940e052e
add support for and apply clang-format to lammps-shell code
2021-11-04 15:55:28 -04:00
175f967051
change references to git:// protocol for accessing github to https://
2021-11-02 14:25:57 -04:00
f72b532f0f
Merge pull request #3009 from rbberger/collected_small_changes
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Collected small changes
2021-10-27 19:31:22 -04:00
153e77864d
Use LAMMPS_THIRDPARTY_URL variable for EIGEN3_URL
2021-10-27 16:45:08 -04:00
4ea848b4e9
Merge pull request #3002 from akohlmey/more-clang-tidy-refactoring
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Third chunk of semi-automatic refactoring with clang-tidy
2021-10-27 16:38:28 -04:00
2e9cdfa6dc
Merge remote-tracking branch 'origin/develop' into collected_small_changes
2021-10-27 16:38:01 -04:00
51bd05bb77
Make update_downloads.sh detect new URLs and report error
2021-10-27 16:33:21 -04:00
c9da75ef85
Merge pull request #2968 from yury-lysogorskiy/feature/ml-pace-multispecies
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Add multi-species support to ML-PACE package
2021-10-27 16:04:15 -04:00
a329de81bf
Update source URLs for offline compilation tool
2021-10-27 15:56:28 -04:00
b5e3d69c82
change downloaded archive name to more closely follow the confvention
2021-10-27 14:23:53 -04:00
9895d8436a
update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
2021-10-27 16:03:44 +02:00
a063209b2b
update URL and filename for offline scripts
2021-10-27 08:31:36 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
d857685e74
use emplace_back() instead of push_back()
2021-10-14 01:31:48 -04:00
3ad75c40ec
catch up on previous clang-tidy refactor for files that were skipped before
2021-10-13 23:59:43 -04:00
aab3e085a2
silence compiler warning on windows
2021-10-06 16:49:48 -04:00
9fc23a2bda
make use of platform namespace functions
2021-10-06 07:10:04 -04:00
485796f387
Merge branch 'master' into platform-namespace
2021-10-04 15:19:12 -04:00
6e54295b38
pre-built singularity images have been removed due to lack of interest
2021-10-04 11:34:28 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
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this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
3381f72b80
correctly handle Tcl stub library if available
2021-09-29 09:19:47 -04:00
b4307e2354
only need Tcl not Tk to compile Tcl swig wrapper
2021-09-29 09:01:01 -04:00
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
9df8a12235
include zstd libs in windows build
2021-09-25 15:18:14 -04:00
1b1b6298cd
Merge remote-tracking branch 'origin/master' into container_updates
2021-09-22 16:29:42 -04:00
f5fa892ec8
Merge pull request #2916 from rbberger/rocm_updates
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Updates to support ROCm 4.3 in GPU package
2021-09-22 16:23:19 -04:00
12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
2b3a09ac88
a few remaining updates to include statements
2021-09-18 16:36:44 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
f9cd6a384b
Add Rocky Linux 8 container definition
2021-09-09 10:45:30 -04:00
8da122c6a4
RHEL8/CentOS8 PowerTools is now powertools
2021-09-09 10:31:17 -04:00
5c1fa54750
Update more definition files
2021-09-08 18:11:40 -04:00
d5f70ed347
Update container definitions to include PLUMED 2.7.2
2021-09-08 17:43:12 -04:00
9fb29b165d
Update CUDA container definitions to CUDA 11.4
2021-09-08 17:40:48 -04:00
b74a32c1e3
Update Singularity definitions to use ROCm 4.3
2021-09-08 16:07:54 -04:00
909376b14b
Merge branch 'master' into collected-small-changes
2021-09-07 13:32:21 -04:00
e070766915
including lmpwindows.h globally from lmptype.h does more harm than good
...
this addresses some (cross) compilation issues locally.
in the long run, this should be addressed by implementing issue #1884
where platform specific functionality is wrapped into a small library
of generic functions adapted for LAMMPS' needs (like utils:: does for
non-portable convenience functions).
2021-09-07 10:39:16 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
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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
8db2d64f11
Updates to support ROCm 4.3 in GPU package
2021-08-31 17:56:01 -04:00
4eef3eaac6
Merge branch 'master' into collected-small-changes
2021-08-27 14:58:42 -04:00
e20d66ac19
avoid module name conflict
2021-08-26 06:36:17 -04:00
