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967c84cb69
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Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
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2022-10-05 21:20:06 -04:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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723255bf7e
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-05 10:52:36 -04:00 |
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8be7634b5f
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Merge branch 'collected-small-changes' into pair-zero-full
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2022-10-04 14:36:02 -04:00 |
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90e820e8ec
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format mpirun/mpiexec consistently
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2022-10-04 08:55:53 -04:00 |
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f2b3d8e8c3
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use morse interaction energy from bond style morse not pair style morse
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2022-10-04 07:02:44 -04:00 |
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4a06559da5
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update docs
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2022-10-04 05:18:42 -04:00 |
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5508c7f25e
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Bug fix for pair_style list quartic.
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2022-10-04 13:27:32 +08:00 |
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ed8e317ef6
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Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 10:40:32 +08:00 |
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82bf23401f
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Fix whitespace
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2022-10-03 12:45:18 -06:00 |
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981f75d92f
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Example in docs
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2022-10-03 12:40:05 -06:00 |
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c82fdd4898
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Add docs
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2022-10-03 11:57:47 -06:00 |
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94ff9cea4c
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Revert "update documentation: explain fix_modify pair every N"
This reverts commit 2f231bcd50.
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2022-10-03 19:43:37 +02:00 |
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6a2023e7df
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spelling
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2022-10-03 09:55:20 -04:00 |
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d711a51657
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-03 09:37:52 -04:00 |
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dc5324c1db
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Updated unit tests to use keepstuff; whitespace fixes
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2022-10-02 21:26:42 -05:00 |
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db9b59c269
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Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
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2022-10-02 20:32:42 -05:00 |
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c5c21bb36c
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Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable
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2022-10-02 15:28:10 -05:00 |
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c777434b72
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use kcal consistently
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2022-10-01 21:05:16 -04:00 |
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39ea6ef30e
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make \AA macro available in :math: for HTML and PDF
use the (newly redefined) \AA macro for Angstrom symbol throughout
instead of either \mathring{A} or AA
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2022-10-01 20:58:48 -04:00 |
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69ca7105ef
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provide some more details about typesetting special characters and math
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2022-10-01 20:41:48 -04:00 |
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9c314966ae
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More spacing
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2022-09-30 19:58:56 -05:00 |
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eac855343f
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Spacing
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2022-09-30 19:54:58 -05:00 |
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6dea4d50d6
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Fixed oversight in edits to example in Fortran doc page
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2022-09-30 19:51:56 -05:00 |
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a323e09822
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-30 19:40:32 -05:00 |
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bbc08bbf1f
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make capitalization consistent
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2022-09-30 19:53:11 -04:00 |
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953c3d0cad
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spell check; updated false positives; whitespace
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2022-09-30 18:50:16 -05:00 |
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c61b356a71
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clarify LJ energy function component of the quartic bond style
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2022-09-30 19:48:56 -04:00 |
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b48868d70b
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better document format style variable behavior
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2022-09-30 15:05:56 -04:00 |
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fce0877cac
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update and remove obsolete parts
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2022-09-30 09:49:57 -04:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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09948f11be
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make equation references explicit since .. math:: + 🏷️ does not work with latex
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2022-09-29 13:54:09 -04:00 |
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c6eb6d858b
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implement numbered equations and equation references
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2022-09-29 12:04:43 -04:00 |
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96c0d39be2
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Merge branch 'develop' into pdlammps-howto
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2022-09-29 10:42:34 -04:00 |
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3ab8f6ea16
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Finished docs for everything currently implemented
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2022-09-29 09:14:49 -05:00 |
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8e073c3335
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reference the Howto from the rest of the manual. Spelling fixes.
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2022-09-29 07:43:01 -04:00 |
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777a074744
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Convert PDLAMMPS user doc from latex to sphinx
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2022-09-29 06:57:52 -04:00 |
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6c0da8cbaf
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Wrote documentation for extract_fix, extract_variable
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2022-09-29 01:07:46 -05:00 |
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6109090d40
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-27 20:02:06 -05:00 |
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5da63b1e1d
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Merge branch 'develop' into feature/pace-al
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2022-09-27 14:01:58 -04:00 |
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2f231bcd50
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update documentation: explain fix_modify pair every N
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2022-09-27 17:15:20 +02:00 |
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0fe739eb35
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# doc/utils/sphinx-config/false_positives.txt
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2022-09-26 20:34:37 -04:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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10068a0fde
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Merge pull request #3461 from julient31/llg-correction
Correction of some LL features in the SPIN package
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2022-09-26 14:56:36 -04:00 |
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5ea37448b6
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whitespace
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2022-09-26 13:12:04 -04:00 |
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a4e92ed4a9
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update broken URLs
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2022-09-26 12:09:45 -04:00 |
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543e7b8b56
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format DOI tags consistently
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2022-09-26 11:41:22 -04:00 |
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30ddb2d4b4
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Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
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2022-09-26 07:53:09 +02:00 |
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90f26f05fc
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Correcting some aspects of the SPIN package documentation.
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2022-09-26 07:43:19 +02:00 |
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bada1fb348
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Finished extract_compute and its unit tests and documentation
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2022-09-25 23:54:18 -05:00 |
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