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bb788cb1a2
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-25 17:36:55 -04:00 |
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0b43649e74
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Merge pull request #4513 from akohlmey/howto-bulk-to-slab
Add a Howto showing how to convert a bulk system to a slab
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2025-03-25 16:54:38 -04:00 |
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227b7840e7
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add disclaimer and improve some formulations
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2025-03-25 15:42:11 -04:00 |
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2d0c1af656
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Merge remote-tracking branch 'github/develop' into howto-bulk-to-slab
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2025-03-25 15:40:55 -04:00 |
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fecd93783b
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spelling
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2025-03-25 15:40:40 -04:00 |
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bafd2a8d6b
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Merge remote-tracking branch 'github/develop' into file-formats
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2025-03-25 14:22:55 -04:00 |
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9e241df062
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Merge pull request #4182 from akohlmey/group-bitmap-accessor
Refactor code to use group bitmap accessor
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2025-03-25 14:12:27 -04:00 |
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5dbeacb1e8
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Merge pull request #4508 from jewettaij/master
Fixed the Moltemplate HowTo docs
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2025-03-25 13:02:31 -04:00 |
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66d5fbd4bd
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Merge pull request #4516 from Eddy-Barraud/dpd_charged
wrong qi*qj in the cuda code
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2025-03-25 11:28:21 -04:00 |
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183486d813
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implement suggestions from @ndtrung81
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2025-03-25 11:27:19 -04:00 |
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7fba02f865
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fix logic bug when writing coeffs to data file
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2025-03-25 03:02:17 -04:00 |
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5a62d0a129
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correct data in data file and pair_coeff changes are no longer needed
also re-create reference log files
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2025-03-25 03:01:38 -04:00 |
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d830412228
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added boolean
the read_data is not reading slater boolean of pair_coeff
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2025-03-24 16:04:40 +01:00 |
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bbd057891a
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wrong qi*qj cuda code
correction of cutsq[mtype].z instead of extra[j].x !
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2025-03-24 15:35:34 +01:00 |
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adaa313990
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Merge pull request #4502 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-03-23 15:59:38 -04:00 |
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88cecbd11d
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alternate implementation of jump to top by @rbberger
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2025-03-22 18:54:49 -04:00 |
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cb5e45ff1f
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small tweaks
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2025-03-22 11:24:53 -04:00 |
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8a0900f0ab
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revert broken change to print angstrom character
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2025-03-22 11:20:37 -04:00 |
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9d0c25fbab
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improve wording
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2025-03-22 11:15:26 -04:00 |
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c289ad9471
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forgot to include upward arrow image
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2025-03-22 06:08:48 -04:00 |
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725b34a70a
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add snapshot images to show the initial and final geometry and box
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2025-03-22 06:08:16 -04:00 |
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410d3e84b0
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add a Howto demonstrating how to convert a bulk molecular system to a slab
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2025-03-22 04:41:34 -04:00 |
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3834169c92
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first attempt to implement a "jump to top" anchor in the sidebar
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2025-03-21 19:30:28 -04:00 |
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ca575e395e
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fix spelling and duplicate references issues
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2025-03-19 20:39:06 -04:00 |
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37248a011e
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deleted trailing whitespace in the Howto_moltemplate.rst file (for PR #4508)
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2025-03-19 15:30:06 -04:00 |
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63b8e86a4b
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tried to minimize the differences between my version and the existing version
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2025-03-19 13:58:46 -04:00 |
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6700a3bed1
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Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.
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2025-03-19 13:36:09 -04:00 |
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ee78e3e201
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add -f option to install.py to install into externally-managed environments
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2025-03-19 03:14:34 -04:00 |
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4cd3fa1e38
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spelling
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2025-03-18 20:24:04 -04:00 |
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90cd786c2d
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document how to address "externally managed environment" errors with install-python
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2025-03-18 20:20:56 -04:00 |
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d02e26d3ba
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document DOWNLOAD_POTENTIALS with CMake
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2025-03-18 19:49:04 -04:00 |
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69881baa0c
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add false positives
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2025-03-17 23:33:47 -04:00 |
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4aece11628
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add note about need to run ldconfig on Linux system after make install
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2025-03-17 23:33:39 -04:00 |
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7d6c19f51b
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adjust for macos_arm64 arch
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2025-03-17 18:12:33 -04:00 |
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f0b988904d
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add some notes about releasing a stable release update
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2025-03-17 17:59:32 -04:00 |
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e502d40491
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-17 17:40:29 -04:00 |
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6f0a59372c
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Merge pull request #4500 from akohlmey/remove-smallsmall
Remove support for -DLAMMPS_SMALLSMALL
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2025-03-17 17:16:54 -04:00 |
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b329d01e5e
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small clarification
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2025-03-17 12:25:06 -04:00 |
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9e8b9e55be
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-17 11:01:42 -04:00 |
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0a7b528d39
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don't silence format errors
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2025-03-17 11:01:16 -04:00 |
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368e0a22a0
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adding WHAM dialog is postponed
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2025-03-16 19:21:08 -04:00 |
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d65b0ce666
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update to WHAM version 2.1.0
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2025-03-16 17:28:57 -04:00 |
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035aefcc26
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address issues flagged by coverity scan
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2025-03-15 21:38:18 -04:00 |
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73585e1dcc
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revert broken change to print angstrom character
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2025-03-15 21:17:00 -04:00 |
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2240430d5e
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Merge pull request #4495 from lammps/use-pandoc-for-fasthtml
Use pandoc for make fasthtml
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2025-03-15 15:55:00 -04:00 |
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067f998eac
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Update Build_manual.rst
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2025-03-15 10:57:28 -06:00 |
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546ea917c7
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fix a few more .rst formatting issues flagged by pandoc
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2025-03-15 12:35:12 -04:00 |
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b9218528cf
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CSS style tweaks to make pandoc output more similar to sphinx output
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2025-03-15 12:34:48 -04:00 |
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54be0adfb8
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resolve some issues in .rst files detected by pandoc
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2025-03-15 12:00:53 -04:00 |
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5b5b700318
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copy image files to fasthtml folder
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2025-03-15 12:00:16 -04:00 |
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