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60d03f34cc
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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
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2022-02-10 14:41:25 -05:00 |
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ea0f31c997
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Update SWIG library interface
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2022-02-04 17:43:17 -05:00 |
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c9de8fca1d
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silence compiler warnings
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2022-01-29 17:07:00 -05:00 |
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698256f4fe
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update fedora singularity image to Fedora 35
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2022-01-12 08:17:54 -05:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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161fdec540
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add improper amoeba class
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2021-12-10 12:52:11 -07:00 |
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c03cdfdf60
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Add libyaml-cpp dev package
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2021-12-01 14:00:08 -05:00 |
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195455faa8
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Update GPU and NVIDIA container definitions
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2021-12-01 13:48:54 -05:00 |
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e75312ddf6
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Update ROCm containers to v4.5.0
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2021-12-01 13:24:07 -05:00 |
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ff919af3ef
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Update container bundled PLUMED to v2.7.3
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2021-12-01 11:39:05 -05:00 |
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e0770a2ac0
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Add Ubuntu 20.04 OneAPI container definition
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2021-12-01 10:41:01 -05:00 |
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229ce0a61b
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Merge pull request #3027 from yihengwuKP/fix-reorder-remd
Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-17 14:11:12 -05:00 |
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1c1cd60baf
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Fix the indent and ot bugs in reorder_remd_traj.py
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2021-11-15 18:21:17 -06:00 |
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1a940e052e
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add support for and apply clang-format to lammps-shell code
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2021-11-04 15:55:28 -04:00 |
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175f967051
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change references to git:// protocol for accessing github to https://
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2021-11-02 14:25:57 -04:00 |
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f72b532f0f
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Merge pull request #3009 from rbberger/collected_small_changes
Collected small changes
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2021-10-27 19:31:22 -04:00 |
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153e77864d
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Use LAMMPS_THIRDPARTY_URL variable for EIGEN3_URL
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2021-10-27 16:45:08 -04:00 |
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4ea848b4e9
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Merge pull request #3002 from akohlmey/more-clang-tidy-refactoring
Third chunk of semi-automatic refactoring with clang-tidy
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2021-10-27 16:38:28 -04:00 |
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2e9cdfa6dc
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Merge remote-tracking branch 'origin/develop' into collected_small_changes
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2021-10-27 16:38:01 -04:00 |
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51bd05bb77
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Make update_downloads.sh detect new URLs and report error
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2021-10-27 16:33:21 -04:00 |
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c9da75ef85
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Merge pull request #2968 from yury-lysogorskiy/feature/ml-pace-multispecies
Add multi-species support to ML-PACE package
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2021-10-27 16:04:15 -04:00 |
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a329de81bf
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Update source URLs for offline compilation tool
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2021-10-27 15:56:28 -04:00 |
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b5e3d69c82
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change downloaded archive name to more closely follow the confvention
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2021-10-27 14:23:53 -04:00 |
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9895d8436a
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update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
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2021-10-27 16:03:44 +02:00 |
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a063209b2b
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update URL and filename for offline scripts
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2021-10-27 08:31:36 -04:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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657fcfa30d
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added support for dihedral (torsion) calcs
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2021-10-19 17:29:53 -06:00 |
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a2f62ae2db
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angles issue with angle vs anglep
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2021-10-19 16:10:51 -06:00 |
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d857685e74
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use emplace_back() instead of push_back()
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2021-10-14 01:31:48 -04:00 |
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3ad75c40ec
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catch up on previous clang-tidy refactor for files that were skipped before
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2021-10-13 23:59:43 -04:00 |
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aab3e085a2
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silence compiler warning on windows
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2021-10-06 16:49:48 -04:00 |
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9fc23a2bda
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make use of platform namespace functions
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2021-10-06 07:10:04 -04:00 |
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485796f387
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Merge branch 'master' into platform-namespace
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2021-10-04 15:19:12 -04:00 |
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6e54295b38
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pre-built singularity images have been removed due to lack of interest
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2021-10-04 11:34:28 -04:00 |
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37bfe3d0ce
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integrate platform sub-namespace into source code and documentation
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
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2021-10-02 16:55:11 -04:00 |
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3381f72b80
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correctly handle Tcl stub library if available
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2021-09-29 09:19:47 -04:00 |
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b4307e2354
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only need Tcl not Tk to compile Tcl swig wrapper
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2021-09-29 09:01:01 -04:00 |
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ea030c6dd8
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Merge branch 'master' into collected-small-changes
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2021-09-26 18:12:40 -04:00 |
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9df8a12235
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include zstd libs in windows build
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2021-09-25 15:18:14 -04:00 |
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1b1b6298cd
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Merge remote-tracking branch 'origin/master' into container_updates
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2021-09-22 16:29:42 -04:00 |
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f5fa892ec8
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Merge pull request #2916 from rbberger/rocm_updates
Updates to support ROCm 4.3 in GPU package
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2021-09-22 16:23:19 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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2b3a09ac88
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a few remaining updates to include statements
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2021-09-18 16:36:44 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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385220fd4b
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format changes
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2021-09-17 22:50:15 -04:00 |
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f9cd6a384b
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Add Rocky Linux 8 container definition
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2021-09-09 10:45:30 -04:00 |
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8da122c6a4
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RHEL8/CentOS8 PowerTools is now powertools
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2021-09-09 10:31:17 -04:00 |
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5c1fa54750
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Update more definition files
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2021-09-08 18:11:40 -04:00 |
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d5f70ed347
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Update container definitions to include PLUMED 2.7.2
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2021-09-08 17:43:12 -04:00 |
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9fb29b165d
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Update CUDA container definitions to CUDA 11.4
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2021-09-08 17:40:48 -04:00 |
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