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8c9e1fe6a2
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update pimd/*/bosonic examples
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2025-03-13 04:00:54 -04:00 |
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009a7b1916
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print detailed version string also for multi-replica runs
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2025-03-13 03:58:51 -04:00 |
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0812d3c772
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must use delete[] on array allocated with new
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2025-03-13 03:58:33 -04:00 |
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71c8c2aaa2
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improve error messages
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2025-03-13 03:58:12 -04:00 |
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933f618eb4
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update .gitignore
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2025-03-13 03:57:41 -04:00 |
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0a4a2f6deb
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Merge branch 'develop' into collected-small-fixes
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2025-03-13 03:06:14 -04:00 |
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bdb661451d
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revert unintended commit
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2025-03-13 03:00:24 -04:00 |
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a892495575
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revert unintended commit
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2025-03-13 02:59:43 -04:00 |
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24444f2f7c
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use minimal CSS file and explicit template
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2025-03-12 23:45:48 -04:00 |
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fd06c20a6a
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fix copy-n-paste error
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2025-03-12 22:58:33 -04:00 |
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f158b5195e
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add explanation for "did not assign all atoms"
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2025-03-12 22:51:29 -04:00 |
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33ac6c8836
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address several issues related to variables and improve error messages
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2025-03-12 22:33:07 -04:00 |
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16ed78f435
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Merge remote-tracking branch 'github/develop' into add-error-explanations
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2025-03-12 20:36:18 -04:00 |
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6d6fce7866
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provide explanation for "variable evaluated before simulation box is defined"
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2025-03-12 20:36:01 -04:00 |
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084bdb2da6
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Merge pull request #4496 from gplummer317/ctip
CTIP citation update
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2025-03-12 19:59:17 -04:00 |
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c3976a444c
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Merge branch 'develop' into use-pandoc-for-fasthtml
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2025-03-12 19:54:58 -04:00 |
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377c423e42
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Update pair_coul.rst
Updated CTIP citation
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2025-03-12 15:17:31 -07:00 |
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063d595233
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Update pair_coul.rst
Updated CTIP citation
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2025-03-12 15:16:59 -07:00 |
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9c4181e42e
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Update fix_qeq.rst
Updated CTIP citation
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2025-03-12 15:15:35 -07:00 |
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bd7420e496
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Merge remote-tracking branch 'github/develop' into add-error-explanations
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2025-03-12 18:08:53 -04:00 |
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130b898e26
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update documentation for new "make fasthtml"
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2025-03-12 17:50:27 -04:00 |
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c7f5d07a68
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modernize LaTeX for formatting text in math mode
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2025-03-12 17:14:11 -04:00 |
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42219ac784
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modernize LaTeX for formatting text in math mode
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2025-03-12 17:08:56 -04:00 |
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1931427a57
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handle custom \AA macro for pandoc processing
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2025-03-12 17:06:07 -04:00 |
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24ce7bedcd
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Merge pull request #4493 from ssande7/correlate_first
Add `type first` option to correlation fixes
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2025-03-12 16:33:38 -04:00 |
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f097e8d951
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Merge pull request #4479 from yotamfe/bosonic-pimd-langevin
Adding support for bosonic path integral molecular dynamics simulations
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2025-03-12 15:28:51 -04:00 |
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1b31064921
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replace "fast" Sphinx build with build using pandoc for "fasthtml" target
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2025-03-12 15:14:31 -04:00 |
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38903fb7d2
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replace (evil) tabs with spaces
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2025-03-12 14:30:33 -04:00 |
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9aba2c91c9
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add citation reminder to fix qtpie/reaxff
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2025-03-12 14:25:58 -04:00 |
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3e62e660e5
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Update fix_pimd_bosonic.rst - delete trailing whitespace
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2025-03-12 18:20:30 +02:00 |
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4a2d78fd99
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Update fix_pimd.rst - delete trailing whitspace
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2025-03-12 18:19:48 +02:00 |
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d0aabe57bc
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better grammar
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2025-03-12 11:59:34 -04:00 |
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1cc69bd0df
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support referencing the general advice paragraphs
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2025-03-12 11:58:30 -04:00 |
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e3bf1a194d
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fix typos
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2025-03-12 11:56:40 -04:00 |
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930d3ddc17
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resolve spelling and formatting issues
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2025-03-12 11:53:57 -04:00 |
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508eeddf87
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Merge branch 'develop' into add-error-explanations
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2025-03-12 11:39:13 -04:00 |
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ebf6ba36bf
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remove leading 0 in single-digit url codes
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2025-03-12 07:39:45 -06:00 |
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90c713d065
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update details on errors 6, 7, 8, 10, 13, and warning 28
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2025-03-12 07:33:07 -06:00 |
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d1671c24c4
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add url for warning 28
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2025-03-12 07:28:58 -06:00 |
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fa262967e6
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add url for error 10
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2025-03-12 07:28:22 -06:00 |
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6d42040b9d
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add url for error 13
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2025-03-12 07:26:59 -06:00 |
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70faf86040
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add urls for error 08
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2025-03-12 07:25:09 -06:00 |
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ab63993226
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add urls for error 07
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2025-03-12 07:23:56 -06:00 |
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2c2eaf09e6
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add urls for error 06
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2025-03-12 07:22:47 -06:00 |
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1507d3511f
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Update fix_pimd.rst - added related commands
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2025-03-12 12:45:24 +02:00 |
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aa020c0ad3
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Update fix_pimd_bosonic.rst - added related commands
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2025-03-12 12:43:37 +02:00 |
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d076b1c582
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Update fix.rst - changed pimd/* to pimd/*/bosonic where needed
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2025-03-12 12:38:09 +02:00 |
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c144fc0fc6
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Fix constant i for type first
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2025-03-12 08:14:48 +10:00 |
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5068406c03
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fixed incorrect path to the potential file
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2025-03-11 16:41:41 -05:00 |
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0004a384fe
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fixed issues with several input scripts, added reference log files
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2025-03-11 16:10:04 -05:00 |
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