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c8b6b052fc
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port sorting by time to python 3 while retaining compatibility with 2.7
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2022-08-09 16:51:48 -04:00 |
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111caac960
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remove references to Numeric module. we only support numpy.
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2022-08-09 16:11:09 -04:00 |
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a9829b1e5f
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enforce null termination of read string
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2022-08-05 04:27:58 -04:00 |
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2b126a00b1
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update Pizza.py URLs
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2022-07-29 19:23:23 -04:00 |
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0dc9b31620
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import updated version of tinker2lmp from @sjplimp. fix whitespace.
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2022-07-29 19:11:25 -04:00 |
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a393569083
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Merge pull request #3343 from yskmiyazaki/style-sdk-update
Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
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2022-07-15 14:54:41 -04:00 |
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c817a495e7
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tweak README files
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2022-07-11 09:44:23 -06:00 |
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b5e70ebc81
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added a FF name SPICA to tools/kate/lammps.xml and tools/moltemplate/README.txt
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2022-07-08 18:23:10 +09:00 |
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212048d4cc
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modernize tinker2lmp scripts so they run with both python2.7 and python3.x
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2022-07-05 08:09:24 -04:00 |
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1817b12332
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Merge branch 'develop' into amoeba
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2022-06-24 17:01:46 -06:00 |
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ad20e54638
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fix typos
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2022-06-20 23:19:00 -04:00 |
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68a9db0950
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fix typos
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2022-06-08 17:07:08 -04:00 |
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7769a8e0de
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update ROCm to version 5.1.3 consistently
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2022-06-08 12:18:17 -04:00 |
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55fdb7f12a
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update GPU container definitions for CUDA 11.7 and singularity -> apptainer
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2022-06-08 08:19:54 -04:00 |
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dcbc5256fa
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additional OpenMP suppressions for newer GCC
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2022-06-05 12:37:03 -04:00 |
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f29c45f09a
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Merge branch 'amoeba' of github.com:lammps/lammps into amoeba
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2022-06-01 13:19:59 -06:00 |
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ea3467ab32
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benchmarking of replicated systems
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2022-06-01 13:19:47 -06:00 |
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97fab45f7e
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Merge branch 'develop' into amoeba-ak
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2022-05-28 05:24:02 -04:00 |
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3ee209d031
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update singularity definition for ubuntu22.04LTS
This now has the changes required to include the openkim-api package
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2022-05-25 06:35:08 -04:00 |
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e94275391c
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Merge branch 'develop' into collected-small-changes
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2022-05-17 22:10:15 -04:00 |
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44f3ad5620
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update singularity image descriptions for newer versions of cuda and rocm
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2022-05-15 08:11:50 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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6722d3fb00
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add simple STL binary to ASCII converter (based on Wikipedia specs)
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2022-05-07 16:26:25 -04:00 |
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929734ce45
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Merge remote-tracking branch 'github/develop' into amoeba-ak
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
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2022-04-28 20:08:18 -04:00 |
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8679266db8
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add container definitions for Fedora 36 and Ubuntu 22.04LTS
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2022-04-25 13:05:43 -04:00 |
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4d1bdb4741
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add python tool to detect and remove (if desired) error docs from headers
also document the tools in the manual.
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2022-04-23 13:52:12 -04:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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b7a3af7bd1
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update plumed version in containers and install python3-venv
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2022-04-21 12:01:49 -04:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -06:00 |
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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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353ebb11f1
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add README for tinker2lmp.py
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2022-04-18 16:52:34 -06:00 |
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74f2b67b1a
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no if statement required before delete[]
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2022-04-10 19:55:24 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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c54fe7d97d
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small update
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2022-04-10 08:00:47 -04:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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fb8074d294
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renormalize line endings. add .gitattributes to configure them explicitly
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2022-03-17 18:21:31 -04:00 |
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4be3da727a
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include tools/python in whitespace check
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2022-03-16 13:22:39 -04:00 |
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bb4268518b
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make python 2 compatible
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2022-03-16 12:56:19 -04:00 |
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72425f1874
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add '#' to make the list of headers a comment
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2022-03-16 12:55:53 -04:00 |
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b774464156
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whitespace
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2022-03-16 12:55:25 -04:00 |
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0fd02ffd10
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Merge pull request #3153 from aliehlen/log-pizza-updates
Log pizza updates
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2022-03-16 11:50:31 -04:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1dda3055c2
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enable tinker2lmp.py to generate bitorsions
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2022-03-14 14:31:03 -06:00 |
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7343f6e5b8
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writing column names is optional
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2022-03-10 15:23:21 -06:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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60b7da84db
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add comment of something to check
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2022-03-04 13:56:55 -07:00 |
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85d4312703
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add pitorsions to tinker2lmp.py
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2022-03-04 13:52:04 -07:00 |
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