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b15f4e5d63
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add updated example using json molecule files
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2025-06-12 00:34:01 -04:00 |
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125389bf23
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safer memory management for checking format
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2025-06-12 00:32:53 -04:00 |
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5868aa095d
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add dihedrals and impropers
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2025-06-11 23:31:37 -04:00 |
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d4be195d81
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make code more consistent by always using "item" for topology data entry
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2025-06-11 23:31:21 -04:00 |
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5e948b1450
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add support for bonds and angles
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2025-06-11 22:32:23 -04:00 |
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72533c8276
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check that dipole z-component is zero for 2d systems
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2025-06-11 22:32:06 -04:00 |
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cac7606470
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use explicit type when clearning memory
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2025-06-11 22:31:29 -04:00 |
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b0694e4e73
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add support for dipoles section
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2025-06-11 18:09:40 -04:00 |
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3d7f7af8c7
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parse charges, diameters, and masses
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2025-06-11 17:54:41 -04:00 |
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9df30404db
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try alternate initialized for Windows
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2025-06-11 17:05:05 -04:00 |
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e7cf0701a8
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add support for molecule and fragments sections
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2025-06-11 16:45:40 -04:00 |
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d3691dce98
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better checking
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2025-06-11 16:44:17 -04:00 |
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e44e2e27cc
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reuse variable
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2025-06-11 10:31:30 -04:00 |
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dad1f02716
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process "coords" and "types" sections in JSON format
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2025-06-11 10:17:32 -04:00 |
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c4e062f2d8
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-11 08:40:48 -04:00 |
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2567a3d802
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Merge pull request #4581 from lammps/atom-style-var-with-python
Enable equal- and atom-style variables to invoke Python functions more directly with args
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2025-06-09 00:13:39 -04:00 |
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962f791700
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Merge pull request #4616 from jrgissing/another_reaction_count_fix
bond/react: another reaction-count bug fix
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2025-06-08 23:43:15 -04:00 |
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72080d78a7
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hide repetitive code use a macro
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2025-06-08 08:52:45 -04:00 |
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3f685e9a44
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fix several spelling and formatting issues in added/modified documentation
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2025-06-06 12:13:02 -04:00 |
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84f20fe516
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must initialize pyindex[ivar] in equalstyle check
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2025-06-06 05:59:03 -04:00 |
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4cb936c3c6
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no need to allocate since we use the space of the python style variable, which is required
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2025-06-06 02:17:39 -04:00 |
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65debaf191
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resolve NOTES and add option to print return value to log with python invoke
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2025-06-06 02:02:04 -04:00 |
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001fa6a024
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corrections from GitHub copilot
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2025-06-06 00:28:18 -04:00 |
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f69d28fbab
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Merge branch 'develop' into atom-style-var-with-python
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2025-06-06 00:20:06 -04:00 |
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1b12f3b47e
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improve error messages for python command
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2025-06-06 00:19:56 -04:00 |
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e1aa3cf7ec
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move throwing Python variable errors to PythonImpl class and change API accordingly.
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2025-06-06 00:19:33 -04:00 |
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f6f3eb1c31
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bug-fix bug fix
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2025-06-06 00:15:30 -04:00 |
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acf8a51b01
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-04 19:42:03 -04:00 |
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b3f160c118
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Merge pull request #4567 from lammps/fix-set-command
New fix set command
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2025-06-04 19:40:29 -04:00 |
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ece4939708
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Merge branch 'develop' into fix-set-command
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2025-06-04 16:22:45 -04:00 |
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0fb02af020
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Merge pull request #4599 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2025-06-04 14:42:06 -04:00 |
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3f58927829
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one more correction
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2025-06-04 12:22:43 -04:00 |
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b73f78ea88
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update libvoro++ patch
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2025-06-04 12:20:29 -04:00 |
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ba8dd4d380
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only build the voro++ library when downloading
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2025-06-04 12:10:58 -04:00 |
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ddb6bb2cfb
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adjust to include new build of gcc/musl cross-compiler
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2025-06-04 09:57:14 -04:00 |
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b509c53003
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small improvement
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2025-06-04 09:56:53 -04:00 |
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9941d9132c
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reformulate
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2025-06-04 00:30:10 -04:00 |
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11bf72c4aa
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-03 22:02:48 -04:00 |
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ba093790fc
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remove tabs
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2025-06-03 21:57:41 -04:00 |
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5386dce0cf
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Update molecule.rst
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2025-06-03 20:45:02 -04:00 |
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87cf0f964e
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use common container for Linux release tasks
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2025-06-03 02:35:23 -04:00 |
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f9003e6a16
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revert to single defition of LAMMPS integer sizes to be applied to GPU library
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2025-06-02 23:47:08 -04:00 |
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deef742897
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make attempt_swap valgrind clean. now fails in pair->compute().
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2025-06-02 22:19:09 -04:00 |
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6a2e796538
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make fix neighbor/swap valgrind clean
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2025-06-02 21:30:56 -04:00 |
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3086e6e0ec
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Merge branch 'develop' into collected-small-fixes
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2025-06-02 20:50:45 -04:00 |
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117a451b15
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Merge pull request #4597 from akohlmey/cmake-adjustments
Small CMake updates
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2025-06-02 20:47:40 -04:00 |
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8a8fc2f1d8
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apply -DLAMMPS_${LAMMPS_SIZES} consistently across all platforms
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2025-06-02 20:29:00 -04:00 |
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688800038a
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force skip MPI for C++ setting into cache
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2025-06-02 20:14:11 -04:00 |
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07f650a982
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try to work around compilation issues
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2025-06-02 17:02:38 -04:00 |
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60c33bfb95
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correct typos
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2025-06-02 16:37:21 -04:00 |
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