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4a13fe68e0
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add tests for new library APIs
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2024-01-24 04:47:59 -05:00 |
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7b210dd97e
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add documentation for new library APIs to set variables and changes to the old API
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2024-01-24 04:14:03 -05:00 |
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c7a3571974
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add library interface to Variable::internal_set()
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2024-01-24 03:59:29 -05:00 |
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54794a45de
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Merge pull request #4030 from alphataubio/alphataubio-charmmfsw-kk
Kokkos charmmfsw pair and dihedral styles
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2024-01-18 18:10:12 -05:00 |
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4b561d5f8e
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fix typo
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2024-01-18 17:06:58 -05:00 |
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fb9ae23516
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revert more general doc changes. those are moved to a separate branch for further edits.
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2024-01-18 16:46:47 -05:00 |
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01973ddf23
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Merge branch 'develop' into alphataubio-charmmfsw-kk
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2024-01-18 16:37:27 -05:00 |
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af60285a3f
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Merge pull request #4048 from akohlmey/lepton_updates
Update LEPTON styles for more flexibility
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2024-01-18 16:34:38 -05:00 |
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0ad1d29c4d
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Merge pull request #4047 from stanmoore1/kk_fix_exchange_bug
Fix bug in some Kokkos fixes' unpack exchange on device
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2024-01-18 14:58:09 -05:00 |
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fe1b568241
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Merge pull request #4046 from akohlmey/molecule-dipole
Add support for Dipoles section to molecule files
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2024-01-18 14:57:01 -05:00 |
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14abc184f8
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Merge pull request #4040 from alphataubio/cgdna
[CG-DNA examples/util] fixed indentations and ported python 2 code to python 3
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2024-01-18 14:55:41 -05:00 |
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bf9b8606ef
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Merge pull request #3905 from jrgissing/bond_react_fixes_aug23
Assorted bond/react fixes
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2024-01-18 14:41:01 -05:00 |
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3b3ab4207b
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Merge pull request #4042 from akohlmey/fmtlib-10.2.1
Update embedded fmtlib code to version 10.2.1
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2024-01-18 14:33:28 -05:00 |
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425421c1ca
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fix typo, cut-n-paste error, and add clarification
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2024-01-18 14:32:40 -05:00 |
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90a79d9a4b
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change unit test to include expressions with constant force or potential
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2024-01-18 11:06:52 -05:00 |
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73194764e9
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add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
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2024-01-18 11:05:52 -05:00 |
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f3c5002634
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Merge branch 'lammps:develop' into bond_react_fixes_aug23
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2024-01-18 10:00:00 -05:00 |
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57db9be64f
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add support for Lepton expressions with constant force or constant potential
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2024-01-18 09:46:23 -05:00 |
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5304c43fef
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add test for exceptions and evaluation of compiled expressions
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2024-01-18 04:32:20 -05:00 |
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2d8f622c6a
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Merge pull request #4039 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-01-17 19:28:48 -05:00 |
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189b08b4a5
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Fix bug in some Kokkos fixes' unpack exchange on device
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2024-01-17 14:47:59 -07:00 |
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9c4597b5e9
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more GPU package cleanup from Trung
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2024-01-17 16:12:36 -05:00 |
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6e2df52c8f
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remove dead code and align better with LAMMPS programming style
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2024-01-17 16:09:16 -05:00 |
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16d4811592
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move fix bond/history back to src folder
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2024-01-17 15:48:03 -05:00 |
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d5da47cf33
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Revert "adjust a few more fix styles for fix bond/history being optional"
This reverts commit 497c48bd80.
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2024-01-17 15:47:11 -05:00 |
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b47ad7acf4
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Revert "make delete_bonds command code compatible with BPM package not being installed"
This reverts commit 715b030bd6.
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2024-01-17 15:46:03 -05:00 |
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f78f596d9d
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document using enumerator constants in Atom and AtomVec classes
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2024-01-17 14:58:09 -05:00 |
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ff0d18114e
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silence compiler warnings
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2024-01-17 13:25:46 -05:00 |
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f23ba8fbad
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make certain temporary test files are deleted
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2024-01-16 17:54:08 -05:00 |
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f5cbef8b12
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fix typo
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2024-01-16 15:57:42 -05:00 |
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deb8416630
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update tests for echoing the title line of molecule files
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2024-01-16 13:53:07 -05:00 |
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b6d27dfb96
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add versionadded tag
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2024-01-16 13:06:00 -05:00 |
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103d8cadb9
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add unit tests for dipoles in molecule files
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2024-01-16 13:05:49 -05:00 |
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9312ce0beb
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store and print title line of molecule
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2024-01-16 12:20:02 -05:00 |
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f6f7392595
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make more user friendly
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2024-01-16 12:04:13 -05:00 |
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87297902a3
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Add support for "Dipoles" section in molecule file
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2024-01-16 12:04:00 -05:00 |
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e3f81a2513
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correct typo
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2024-01-16 04:11:56 -05:00 |
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e82ba61183
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loop over all neighbor lists for created bonds same as for broken bonds
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2024-01-16 04:02:38 -05:00 |
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6f0fab8b08
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bugfix for pair style coul/slater/long/gpu from Trung
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2024-01-15 12:29:05 -05:00 |
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74656f4e04
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silence compiler warnings
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2024-01-15 12:27:05 -05:00 |
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4d830f1450
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Merge branch 'develop' into collected-small-changes
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2024-01-15 09:23:35 -05:00 |
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8076d89422
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Merge pull request #4037 from akohlmey/bigint_dof_computation
Make computation of PPPM grid counts and DOFs removed by fixes compatible with large systems
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2024-01-15 09:22:43 -05:00 |
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07876b5d1a
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this limitation no longer applies
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2024-01-14 07:53:33 -05:00 |
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3c40f9fda2
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remove obsolete machine makefiles
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2024-01-13 10:23:58 -05:00 |
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3668c0fc1b
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Merge branch 'develop' into fmtlib-10.2.1
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2024-01-13 05:06:52 -05:00 |
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a3682e1bd5
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retain compatibility with python 2.x
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2024-01-13 04:56:16 -05:00 |
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497c48bd80
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adjust a few more fix styles for fix bond/history being optional
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2024-01-13 04:50:28 -05:00 |
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a6b0c349d8
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:45:10 -05:00 |
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39579d21c8
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correct factor 2 force error for m=1 in angle style cosine/periodic
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2024-01-12 18:45:10 -05:00 |
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5b05112aab
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fixed indentations and ported python 2 code to python 3
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2024-01-12 18:19:50 -05:00 |
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