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bc6e42a610
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add more extensive whitespace checking for fortran and unittests
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2022-10-04 04:11:39 -04:00 |
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f474b67c7c
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update swig interface file for recent changes to the library interface
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2022-10-03 09:22:02 -04:00 |
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7238a29cb7
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improve version tag regexp to match cases with leading blanks
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2022-09-26 20:39:46 -04:00 |
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51624fa78d
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whitespace
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2022-09-25 03:55:45 -04:00 |
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3a95a7b973
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add utility to detect pending version tags in .. versionadded/changed::
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2022-09-25 03:51:54 -04:00 |
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c235cbee71
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sync with lammps-testing and update plumed version consistently.
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2022-09-11 01:07:22 -04:00 |
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e9f0f371b8
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update prompt variable
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2022-09-10 21:05:02 -04:00 |
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b86232ac5b
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add container definition for almalinux 9
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2022-09-10 21:00:14 -04:00 |
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f6dc6ca6e2
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make certain there is a blank between Dihedral Coeffs an the type hint
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2022-09-06 22:23:38 -04:00 |
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04224e2b53
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use sys.path.insert() instead of sys.path.append() to avoid conflicts with other python packages
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2022-08-25 07:25:13 -04:00 |
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f5870fdd7d
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fix syntax error
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2022-08-23 09:41:56 -04:00 |
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f18b96e517
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handle dump files with extra UNITS or TIME info
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2022-08-21 14:01:41 -04:00 |
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1f37087156
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python 2/3 portability changes for log class from Pizza.py
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2022-08-20 22:03:30 -04:00 |
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057dff375c
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add unit test for Pizza.py modules
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2022-08-20 21:59:24 -04:00 |
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d3101898f1
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more python 2/3 porting for using compile()/eval()/exec()
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2022-08-20 11:06:02 -04:00 |
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bd5dea0d07
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allow selecting a list of timesteps. avoid redundant code
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2022-08-20 10:26:48 -04:00 |
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77ad9719b3
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apply suggestions from @rbberger for more readable code
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2022-08-20 10:25:35 -04:00 |
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20f7e8dcb5
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add change suggested by @hammondkd
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2022-08-19 11:26:45 -04:00 |
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cec1a197a4
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Merge branch 'develop' into collected-small-changes
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2022-08-19 11:24:58 -04:00 |
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1e5ca42dfa
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small update
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2022-08-18 21:48:09 -04:00 |
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7b9b056c98
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make dump.py files consistent and improve python 2/3 portability
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2022-08-18 06:34:49 -04:00 |
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93c7dab931
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Fixed filetype.vim
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2022-08-17 14:08:38 -07:00 |
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7879a4f837
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Fix vim syntax to handle switching color themes
- filetype.vim includes *.in files as lammps input files
- syntax.vim defines the syntax links rather than just creating them
once
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2022-08-17 12:03:10 -07:00 |
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c869a7aac2
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update OpenMP suppressions for gcc-12
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2022-08-11 23:36:25 -04:00 |
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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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