1eeb7ab19e
update version tags for feature release
2024-02-07 05:03:20 -05:00
b9ec85427d
Merge pull request #4007 from hagertnl/issue3775_fft_kokkos
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KSPACE: decouple KOKKOS and non-KOKKOS FFT
2024-02-06 19:01:15 -05:00
d3784154bf
Merge pull request #4041 from akohlmey/test-fix-numdiff
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Add fix numdiff based tests for bonded interactions
2024-02-06 14:15:28 -05:00
4b0c1f2605
Merge branch 'develop' of github.com:lammps/lammps into issue3775_fft_kokkos
2024-02-06 12:09:55 -07:00
7fdc09608b
add notes about using static constexpr to programming style guide
2024-02-06 12:16:57 -05:00
e95d52780c
fix grammar error
2024-02-06 11:47:58 -05:00
0bb6be5dd9
provide a more detailed description of the bundled tests
2024-02-06 11:37:41 -05:00
de39bcc1fd
update documentation
2024-02-05 17:37:53 -05:00
efbc0e0579
whitespace
2024-02-05 17:22:53 -05:00
960b22763d
Merge branch 'develop' into issue3775_fft_kokkos
2024-02-05 16:05:59 -05:00
23ed9a0980
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-31 12:39:02 -05:00
75c20aa5a5
Merge branch 'develop' into test-fix-numdiff
2024-01-26 23:21:44 -05:00
14bf502abe
correct headings
2024-01-26 15:51:17 -05:00
40782fec09
fix spelling issues
2024-01-26 14:55:09 -05:00
e84adc630b
adjustements to atom_style doc page
2024-01-26 10:11:35 -07:00
4082ca077e
Merge branch 'develop' into consolidate-sphere-omega-flag
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# Conflicts:
# src/compute_temp_sphere.cpp
2024-01-25 17:57:53 -05:00
3941baeda1
Merge pull request #4051 from akohlmey/collected-small-changes
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Collected small changes and fixes
2024-01-25 17:55:13 -05:00
9813abe428
whitespace
2024-01-25 12:49:01 -05:00
9d68b0ecc5
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-25 09:03:52 -05:00
ebd493ea77
update atom_style command documentation
2024-01-24 16:11:29 -05:00
77e7a71ded
Fixed typo in NEB documentation (energy units --> dimensionless)
2024-01-24 14:52:42 -05:00
7b210dd97e
add documentation for new library APIs to set variables and changes to the old API
2024-01-24 04:14:03 -05:00
5a67c4d704
add check for another kind of broken references in ReST files
2024-01-20 10:53:41 -05:00
52e76502f4
formatting update, correct references
2024-01-20 10:53:04 -05:00
54794a45de
Merge pull request #4030 from alphataubio/alphataubio-charmmfsw-kk
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Kokkos charmmfsw pair and dihedral styles
2024-01-18 18:10:12 -05:00
4b561d5f8e
fix typo
2024-01-18 17:06:58 -05:00
fb9ae23516
revert more general doc changes. those are moved to a separate branch for further edits.
2024-01-18 16:46:47 -05:00
01973ddf23
Merge branch 'develop' into alphataubio-charmmfsw-kk
2024-01-18 16:37:27 -05:00
af60285a3f
Merge pull request #4048 from akohlmey/lepton_updates
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Update LEPTON styles for more flexibility
2024-01-18 16:34:38 -05:00
fe1b568241
Merge pull request #4046 from akohlmey/molecule-dipole
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Add support for Dipoles section to molecule files
2024-01-18 14:57:01 -05:00
425421c1ca
fix typo, cut-n-paste error, and add clarification
2024-01-18 14:32:40 -05:00
73194764e9
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
f78f596d9d
document using enumerator constants in Atom and AtomVec classes
2024-01-17 14:58:09 -05:00
b6d27dfb96
add versionadded tag
2024-01-16 13:06:00 -05:00
9312ce0beb
store and print title line of molecule
2024-01-16 12:20:02 -05:00
f6f7392595
make more user friendly
2024-01-16 12:04:13 -05:00
87297902a3
Add support for "Dipoles" section in molecule file
2024-01-16 12:04:00 -05:00
07876b5d1a
this limitation no longer applies
2024-01-14 07:53:33 -05:00
b6b2c029b6
improve description of testing
2024-01-14 07:33:31 -05:00
df5461c27e
Merge pull request #4021 from jtclemm/BPM
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Bug fixes for BPM package
2024-01-12 15:24:24 -05:00
22c7f0f150
redid plots to not be misleading with y axis not at 0
2024-01-11 10:57:00 -05:00
2643a94f79
minor math formatting changes after phone readability testing, and added note box to use tip3 with charmm
2024-01-06 19:49:43 -05:00
9a97906fe5
fixed Trailing whitespaces in rst
2024-01-06 17:29:37 -05:00
0d431f74d2
fixed latex missing $ error and added little bit of negative spaces
2024-01-06 17:22:28 -05:00
8f0c8592a9
updated charmm docs as requested by @akohlmey
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- gathered all tutorial like discussion, equations, and plot for old charmm and new charmmfsw into howto
- added equations and another plot for charmmfsw
- charmmgui 1HVN and 2CV5 examples
2024-01-06 09:01:22 -05:00
404b579396
integrate into manual and add cross-references for CHARMM styles
2024-01-05 18:17:36 -05:00
aa5a4f5f64
Merge branch 'alphataubio-charmmfsw-kk' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-charmmfsw-kk
2024-01-05 17:25:00 -05:00
c7521c44ef
Revert "updated pair_charmm.rst"
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This reverts commit f113ec84be
2024-01-05 17:23:57 -05:00
ac2c852121
integration into documentation
2024-01-05 13:45:40 -05:00
f113ec84be
updated pair_charmm.rst
2024-01-05 11:17:26 -05:00
