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115d8d7c44
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update Tinker conversion tool
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2021-08-26 15:12:02 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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af14e3227d
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skip folders/files in lib with downloaded content
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2021-08-24 10:32:10 -04:00 |
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d72d8fa938
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we require python 3.5 or later
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2021-08-23 21:43:06 -04:00 |
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0c7cf3cdaa
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protect against use with Python 2.x, use full absolute directory path internally
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2021-08-22 22:47:09 -04:00 |
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0c4752b858
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add support to check for tabs as whitespace errors including option to fix
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2021-08-22 20:43:08 -04:00 |
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832f6499ed
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add suppression for OpenMP in newer GCC compilers
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2021-08-15 18:39:42 -04:00 |
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bc6dfdb656
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update readme
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2021-08-04 17:44:56 -04:00 |
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bb9c0630f8
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suppressions for readline function calls from lammps-shell
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2021-08-04 17:06:02 -04:00 |
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53050a0429
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add suppressions for FlexiBLAS on Fedora
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2021-08-02 15:45:32 -04:00 |
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a3bfcc68ef
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add libgomp suppression for newer GCC
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2021-08-02 15:45:15 -04:00 |
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3ff096e517
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Merge pull request #2848 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2021-07-27 14:24:12 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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fdc75dcf35
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add lammps_gather_bonds() function to the C library interface
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2021-07-26 18:32:06 -04:00 |
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ff7f2e78a1
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Merge branch 'master' into fix-external-python-support
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2021-07-22 23:09:54 -04:00 |
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d0a654097f
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Merge branch 'collected-small-changes' into refactor-reaxff-parser
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2021-07-22 16:46:07 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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72744ea441
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update swig interface file to the latest changes in the c library header
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2021-07-21 12:08:19 -04:00 |
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d7edc95193
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Update init_http_cache.sh
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2021-07-21 11:34:43 -04:00 |
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13147707aa
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Add utility script to help update URLs for offline tool
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2021-07-21 11:33:11 -04:00 |
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34fa0da60e
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Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
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2021-07-02 13:24:49 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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9a740a4a60
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add lammps_kokos_finalize() support to various LAMMPS wrappers and document
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2021-06-27 17:07:42 -04:00 |
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480fd39342
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OpenMP suppression updates
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2021-06-13 22:34:06 -04:00 |
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e99e2ead68
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update valgrind suppressions for newer GCC compilers
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2021-06-13 18:28:42 -04:00 |
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0ee6cf798c
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include cythonize for building MLIAP with Python support
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2021-06-06 18:25:47 -04:00 |
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56b9de1d6b
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-06-04 11:38:31 -04:00 |
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d74d7cfd5f
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Merge pull request #2789 from rbberger/gpu_hip_fixes
More GPU fixes for HIP
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2021-06-04 01:08:53 -04:00 |
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067fd48b57
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Merge remote-tracking branch 'github/master' into collected-small-changes
# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
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2021-06-04 00:28:32 -04:00 |
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4a8b460201
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update singularity container definition file for Fedora 34
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2021-06-03 14:04:59 -04:00 |
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7e05c6f8fd
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Update ROCm container defintiion and add missing lib path
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2021-06-02 14:40:37 -04:00 |
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249a2a6783
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Sync copies of pizza
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2021-06-02 13:09:52 -04:00 |
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185664824e
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address LGTM issues
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2021-05-31 12:01:05 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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e7ed20d307
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hack to allow processing individual files. handle a few more substitutions
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2021-05-24 15:53:21 -04:00 |
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63ecb77303
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fix some more URLs
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2021-05-24 15:38:27 -04:00 |
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0b538b1922
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add tool to fix LAMMPS homepage URLs
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2021-05-23 19:49:32 -04:00 |
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d9505a4527
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cmake tweaks
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2021-05-13 08:57:41 -04:00 |
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228711f59b
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add GPU device query functions to library interface and its wrappers
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2021-05-11 14:59:49 -04:00 |
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b36cf85c31
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update Swig interface definition file with added APIs. reorder to match library.h.
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2021-05-06 20:50:21 -04:00 |
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13fb03cf2c
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fix typo
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2021-05-05 23:22:05 -04:00 |
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4e737b5645
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add offline folder to tools README file
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2021-05-05 23:19:32 -04:00 |
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fe2a6eb8e7
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Add quotes in instructions
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2021-04-30 18:47:00 -04:00 |
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dfa9f15817
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Use URL-encoded PIP_FIND_LINKS to support spaces in paths
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2021-04-30 18:18:58 -04:00 |
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ee0e48ff86
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Update README.md
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2021-04-30 18:00:29 -04:00 |
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7994bb320f
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Add more quotes
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2021-04-30 17:52:32 -04:00 |
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bebb5c3edf
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Add quotes
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2021-04-30 11:04:34 -04:00 |
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3bf2dbd45c
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Merge branch 'offline_builds' of github.com:rbberger/lammps into offline_builds
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2021-04-29 14:00:40 -04:00 |
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85f683c1a0
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Fix typo
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2021-04-29 14:00:23 -04:00 |
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bfd2b301c6
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Update README.md
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2021-04-29 13:47:43 -04:00 |
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