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24fec6bdbd
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Merge pull request #3592 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2023-01-14 00:44:48 -05:00 |
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c415385ab4
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Merge pull request #3594 from akohlmey/abc-fire-alternative
Alternative implementation of ABC-FIRE
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2023-01-13 21:28:25 -05:00 |
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acb59c8b74
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Merge pull request #3597 from lammps/dump-grid-dimension
Add ITEM: DIMENSION to dump grid output
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2023-01-13 17:42:35 -05:00 |
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651e95654c
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more details on dump snapshot header values
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2023-01-13 12:34:05 -07:00 |
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9169d88090
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add ITEM: DIMENSION to dump grid src/doc
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2023-01-13 09:42:11 -07:00 |
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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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692bdaea37
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reorder
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2023-01-12 18:28:01 -05:00 |
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27961907ad
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small doc tweaks
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2023-01-11 21:23:57 -05:00 |
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0104824727
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remove min style fire/old
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2023-01-11 07:33:16 -05:00 |
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ee77055e49
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make consistent
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2023-01-11 06:46:02 -05:00 |
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8800adf1cd
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fully integrate ABC-FIRE and make it a min_modify option
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2023-01-10 16:20:00 -05:00 |
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b3396f109b
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Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2023-01-09 19:07:03 -05:00 |
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d907baac83
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sync docs with fire minimizer code features
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2023-01-09 13:30:29 -05:00 |
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954f6ed1f3
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fix double word
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2023-01-08 15:51:22 -05:00 |
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6c914a7e37
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add support for a custom zbl() function to lepton pair styles
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2023-01-08 01:26:41 -05:00 |
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6a8df032b6
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Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
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2023-01-06 21:55:10 -05:00 |
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be5cede69f
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Merge pull request #3551 from akohlmey/compute-efield-atom-wolf
Add new compute efield/wolf/atom command
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2023-01-06 20:29:38 -05:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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af72a957f8
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reorder lines, so syntax highlighting does not get messed up
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2023-01-06 10:07:05 -05:00 |
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909bbcfdbd
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a few more tweaks for consistency
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2023-01-06 09:03:00 -05:00 |
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92df9f1c71
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update docs
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2023-01-06 08:43:44 -05:00 |
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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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289d319a6c
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drop a few more command prompt characters
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2023-01-06 00:00:14 -05:00 |
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8dc7a37ba0
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register KOKKOS acceleration for pair style
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2023-01-05 23:59:32 -05:00 |
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01d9033e2d
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Merge branch 'develop' into collected-small-changes
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2023-01-05 23:36:45 -05:00 |
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3bf527d070
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Merge pull request #3579 from akohlmey/linalg-in-cpp
Convert linalg library from Fortran to C++
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2023-01-05 21:16:06 -05:00 |
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843cc98531
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Merge pull request #3569 from jrgissing/type-labels-bond/react-examples
Type labels for bond/react examples
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2023-01-05 19:22:43 -05:00 |
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821b34de78
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Merge pull request #3585 from yury-lysogorskiy/feature/pace-extrapolation-kokkos
Feature/pace extrapolation kokkos
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2023-01-05 19:15:49 -05:00 |
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9a0fd9d237
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clarifications and documentation additions
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2023-01-05 17:47:47 -05:00 |
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e40ef346fe
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Merge pull request #3573 from akohlmey/angle-write
Implement angle_write and dihedral_write commands
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2023-01-05 17:32:38 -05:00 |
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c8a33aefd4
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add versionadded tag
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2023-01-05 08:49:35 -05:00 |
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67c50e4d4f
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call macOS consistently macOS
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2023-01-05 08:33:08 -05:00 |
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6104b2241f
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add note about how to add OpenMP support to Xcode on macOS
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2023-01-05 08:32:30 -05:00 |
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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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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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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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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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bcb5285ef9
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update / correct suffix handling in fix pair
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2023-01-03 14:15:12 -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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577d190de2
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remove bogus 4th per-atom entry.
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2023-01-03 11:12:53 -05:00 |
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cfdc70532f
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Merge branch 'develop' into compute-efield-atom-wolf
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2023-01-03 10:51:33 -05:00 |
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cfbc2d8894
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update pair_pace.rst
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2023-01-03 14:48:25 +01:00 |
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7c66aeddf7
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update and correct sllod thermostat docs
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2022-12-31 22:24:17 -05:00 |
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2479624a76
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Added psllod keyword to toggle between SLLOD and p-SLLOD
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2022-12-31 16:47:13 -07:00 |
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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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