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3df61dac6f
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Build of the manual now uses venv instead of virtualenv which is bundled with python 3
macOS now includes python3
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2023-01-05 08:32:08 -05:00 |
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e7ab2bc97d
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add logic to rerun command to trigger dumps on expected steps or time
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2023-01-05 04:06:11 -05:00 |
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8cfb6680e0
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-04 15:31:03 -05:00 |
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a538cc93b7
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programming style
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2023-01-04 09:19:08 -05:00 |
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501a5a7090
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Print warning about unsorted custom dumps without atom IDs. Explain in manual.
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2023-01-04 08:42:43 -05:00 |
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5cbe303af4
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Merge branch 'develop' into collected-small-changes
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2023-01-04 07:28:03 -05:00 |
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2e74813155
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grammar
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2023-01-04 05:43:40 -05:00 |
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e902b7a8f1
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Merge pull request #3575 from akohlmey/dpd-exclusions
Correct handling of random force with exclusions in DPD pair styles
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2023-01-03 17:28:24 -05:00 |
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0522c33288
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Merge pull request #3572 from hammondkd/fortran2_updates
Mark Fortran2 library interface as obsolescent, remove Fortran 77 one.
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2023-01-03 15:04:36 -05:00 |
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83f4dd0ff3
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make consistent
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2023-01-03 14:19:34 -05:00 |
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dac37938f8
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update suffix handling to be consistent (also with pending fix pair changes)
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2023-01-03 14:16:50 -05:00 |
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e8b4001bdd
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add versionadded tag
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2023-01-03 13:28:19 -05:00 |
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d9abc3fcc0
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update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
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2023-01-03 11:56:44 -05:00 |
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396d577f40
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port DPD exclusions corrections to GPU package
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2023-01-02 12:04:10 -05:00 |
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37b3ba827f
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propagate DPD exclusion changes to INTEL and KOKKOS packages
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2023-01-02 11:33:08 -05:00 |
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8fb1193a0b
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Merge branch 'develop' into dpd-exclusions
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2023-01-02 10:20:03 -05:00 |
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70f47e817a
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add unit tests for fix deform and fix nvt with options
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2023-01-01 12:31:21 -05:00 |
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f84b64bc86
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Merge pull request #3581 from rezarastak/patch-1
Use correct RST heading syntax
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2022-12-31 15:52:14 -05:00 |
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251f9d7778
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make consistent with other doc files
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2022-12-31 15:12:29 -05:00 |
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d2f3c474dd
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Use correct RST heading syntax
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2022-12-31 07:52:57 -05:00 |
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4a327649b5
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fix a few entries, update links and tweak to reduce the table width
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2022-12-30 10:12:05 -05:00 |
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c6b73dc710
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whitespace
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2022-12-30 09:53:48 -05:00 |
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09d743b8f1
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update lammps theme base theme from read-the-docs version 1.0.0 to 1.1.1
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2022-12-30 09:47:50 -05:00 |
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be8d15a728
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change the generated cannonical URL to always point to the current version docs
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2022-12-30 09:46:10 -05:00 |
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33711ac36e
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make code-block formatting more consistent and align with documented conventions
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2022-12-30 06:46:09 -05:00 |
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406289d0f9
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update documentation conventions. add notes about adding packages
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2022-12-30 06:45:08 -05:00 |
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3b9799410b
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synchronize list with Build_extras.rst
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2022-12-30 06:35:45 -05:00 |
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8166eaebbd
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report CMake version in config summary output
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2022-12-29 23:28:23 -05:00 |
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7d58811ad0
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prevent installing Sphinx 6.0.0 which will require updates to the theme
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2022-12-29 11:38:37 -05:00 |
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c9a3894d12
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grammar
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2022-12-28 17:11:18 -05:00 |
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6f0216af75
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ILAENV function does not use IPARAM2STAGE anymore
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2022-12-28 12:17:19 -05:00 |
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82c2b35423
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improve error messages for dynamic groups
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2022-12-28 07:11:13 -05:00 |
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5dbb0e7455
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update format of rst files
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2022-12-27 21:30:11 -05:00 |
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fa55a86074
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remove some legacy code and update for more recent code changes
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2022-12-27 14:38:59 -05:00 |
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7fb9ee1147
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clarify
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2022-12-27 10:29:25 -05:00 |
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1e5e6063d3
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update unit tests for bugfix in dihedral style table
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2022-12-26 16:51:36 -05:00 |
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e55396a25d
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fix typo
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2022-12-26 16:47:37 -05:00 |
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a32d2b29f2
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fix subtle bug in stress tally for dihedral style table
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2022-12-26 16:47:29 -05:00 |
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2d602088c0
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follow the usual convention and call dihedral angle phi
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2022-12-26 16:46:59 -05:00 |
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860dc1600d
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flag member functions without side effect as const
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2022-12-26 16:46:41 -05:00 |
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e9dbdc7d1a
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clarify and reformat
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2022-12-26 06:34:53 -05:00 |
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9355b79b47
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update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
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2022-12-25 19:23:22 -05:00 |
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793d66ce04
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small programming style updates, pass Error class pointer for errors
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2022-12-25 11:36:27 -05:00 |
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9a8c48c0b9
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programming style update
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2022-12-25 04:47:41 -05:00 |
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55af6fc72b
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fix typo
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2022-12-25 00:42:20 -05:00 |
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4ee8dea4b3
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improve bond_write docs and fix minor issues
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2022-12-24 23:05:47 -05:00 |
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1c223f7ce6
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improve error messages
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2022-12-24 23:05:23 -05:00 |
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9b1d90854b
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make created tables better suitable for human consumption
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2022-12-24 23:03:50 -05:00 |
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07f587ccf3
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include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)
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2022-12-24 23:03:12 -05:00 |
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93cfa6ef30
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fix typo. more clarifications
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2022-12-24 01:16:51 -05:00 |
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