8baec60155
implement an utils::print() function similar to fmt::print()
...
this doesn't have the constexpr requirement for the format string.
also it will help porting to std::format in C++20, which doesn't
have a similar functionality either.
2025-01-23 00:03:30 -05:00
e548c656ce
Merge pull request #4435 from athomps/hybrid-scaled-peratom
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Hybrid scaled peratom
2025-01-22 18:00:18 -05:00
a5b66f02d1
update docs
2025-01-18 22:19:43 -05:00
7ffe04ca92
discuss that only turning off bonds can lead to "bond atom missing" errors
...
also make notes and this warning stand out more by using adminition boxes
2025-01-18 09:08:08 -05:00
e38c13a764
add strcompress function and use it for error output
2025-01-17 22:59:44 -05:00
9b443c9a4d
add utility function to compare two string while ignoring whitespace
2025-01-17 14:06:30 -05:00
5a45ef6994
explain error message output for users
2025-01-17 10:35:34 -05:00
a4cc00041c
add notes about errors and warnings and log output
2025-01-17 05:13:25 -05:00
b9a5557911
Added support for single() and born_matrix()
2025-01-16 14:36:44 -07:00
4afdf493d7
integrate and adapt contents from PR #4028 by @alphataubio
2025-01-15 06:05:25 -05:00
8b5c9a18fd
Merge branch 'develop' into hybrid-scaled-peratom
2025-01-14 22:29:11 -05:00
e745b37a45
Merge branch 'develop' into hybrid-scaled-peratom
2025-01-14 20:05:28 -05:00
89370efe39
Merge branch 'develop' into develop
2025-01-14 19:12:14 -05:00
0fe7fbdb42
Merge branch 'develop' into pair_d3
2025-01-14 16:05:29 -05:00
c2868c448e
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-13 20:34:14 -05:00
754517dcf6
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2025-01-13 20:32:01 -05:00
6d7926a026
add missing lammps_expand() function
2025-01-13 19:13:34 -05:00
55a3b28f7d
replace CR-LF with LF
2025-01-13 16:19:40 -05:00
742c869534
Merge branch 'develop' into gsalkuin/develop
2025-01-13 16:08:18 -05:00
be048fc636
cosmetic changes
2025-01-13 16:01:18 -05:00
ddff545a4c
Merge pull request #4431 from Becksteinlab/imd-v3-integration
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Interactive Molecular Dynamics [IMD] Version 3 implementation
2025-01-13 15:59:41 -05:00
2a5e20c1c1
Merge remote-tracking branch 'origin/develop' into hybrid-scaled-peratom
2025-01-13 12:20:53 -07:00
62aa803d53
order list of removed commands and packages in reverse order of their removal date
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also add an (automatic) table of contents simplify finding something
2025-01-13 12:03:31 -05:00
686326a999
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-13 01:05:48 -05:00
dd6fea3fcd
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 23:54:50 -05:00
f50edb5a38
Merge pull request #4369 from rbberger/deprecate_pylammps
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Python interface updates
2025-01-12 23:30:22 -05:00
2df402c4ff
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
a5c3305c42
sync with lammps tutorials paper description
2025-01-12 15:09:42 -05:00
dce1231052
add a lammps_eval() function to the C library interface and all derived wrappers
2025-01-12 00:39:18 -05:00
8b2c852121
correct and update the Python Howto
2025-01-11 17:54:44 -05:00
69e1bbae04
Updated doc page
2025-01-11 12:32:05 -07:00
dbc6f77e53
Merge branch 'develop' into deprecate_pylammps
2025-01-10 16:01:06 -07:00
5a0222153a
small doc updates and corrections
2025-01-10 12:15:24 -05:00
e858c8a78d
Merge branch 'develop' into angle-mwlc
2025-01-10 14:33:50 +08:00
6bdc58baaf
improved the documentation
2025-01-10 14:05:19 +08:00
c7ae973948
more edits to angle_mwlc documentation
2025-01-10 12:02:27 +08:00
a769b3d6b2
Merge branch 'develop' into collected-small-changes
2025-01-09 11:17:05 -05:00
9c1da4cbc9
whitespace fix in doc
2025-01-08 22:45:38 -08:00
090e55b1d8
Merge branch 'develop' into develop
2025-01-08 22:42:31 -08:00
9a513ca82c
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-08 21:54:04 -05:00
494f58904c
correct reference
2025-01-08 20:54:04 -05:00
6a363d441b
small formatting tweaks, add versionadded tag
2025-01-08 20:52:45 -05:00
02a8a9d706
make LAMMPS_ASYNC_IMD a CMake variable, too, and document it properly
2025-01-08 20:50:16 -05:00
1ebf591592
Merge branch 'develop' into imd-v3-integration
2025-01-08 16:13:50 -07:00
24763bfd8e
add info on how to debug if LAMMPS seems stuck
2025-01-08 12:24:13 -05:00
cbab95e569
update for more clarity
2025-01-08 10:04:06 -05:00
8595d8f05c
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
2025-01-07 10:04:43 -07:00
cec242a421
remove trailing whitespace
2025-01-06 12:30:45 -07:00
670447ea21
correct list of valid reference syntax to computes, fixes, and properties
2025-01-04 16:22:05 -05:00
735606a0b5
document inclusion of WHAM
2025-01-02 18:03:56 -05:00
