e9b11e3673
Added Python version of Zhou04_create_v2.f: create_eam.py and eamDatabase.py in tools/eam_database
2022-02-12 12:42:54 +01:00
60d03f34cc
update create.f with changes from NIST database
...
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
2022-02-10 14:41:25 -05:00
ea0f31c997
Update SWIG library interface
2022-02-04 17:43:17 -05:00
c9de8fca1d
silence compiler warnings
2022-01-29 17:07:00 -05:00
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
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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
