eaf624c0f0
Merge branch 'develop' into patch-2
2025-02-15 17:15:33 +01:00
6bd2e0e496
update error messages to use new Error class APIs
2025-02-09 10:53:03 -05:00
31697bac8d
correct copy-n-modify omission
2025-02-09 10:22:55 -05:00
f7a43b94a6
fix error: ‘else’ without a previous ‘if’
2025-02-09 14:39:48 +02:00
e4a16556db
implement the actual code to adapt improper parameters in fix_adapt.cpp
2025-02-09 14:26:28 +02:00
84dbfa3e0d
include files in fix_adapt.cpp
2025-02-06 15:46:29 +02:00
bb0ead0ee3
fix cut-n-paste bug
2024-09-24 10:56:46 -04:00
6503f297d4
support angle style hybrid with fix adapt
2024-09-16 21:21:20 -04:00
5d40a9640d
add support for bond style hybrid to fix adapt
2024-09-16 20:49:44 -04:00
5cbe85ecf1
remove redundant error argument (accessible through lmp)
2024-06-25 18:19:41 -04:00
c324afeaf1
fix/adapt/fep: use bounds_typelabel
2024-05-12 15:50:41 -04:00
61b9469fd1
Revert "example with augmented utils::bounds"
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This reverts commit 25d4b3484d
2024-05-12 02:00:48 -04:00
25d4b3484d
example with augmented utils::bounds
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option to check for type label
2024-05-12 01:00:09 -04:00
2492c57c8e
typos
2024-05-11 20:14:18 -04:00
4d1e4814b7
fix adapt: direct type label support
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make utils::bound type aware?
i.e., Atom:BOND argument instead of atom->nbondtypes
2024-05-11 19:13:29 -04:00
e5abfda823
cosmetic
2024-02-03 17:47:00 -05:00
4cf8045f81
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
2023-11-23 12:37:49 -05:00
1057fa9b00
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
4351ada794
improve error message throughout fix adap
2023-03-20 21:05:11 -04:00
c9af040be9
improve error message
2023-03-18 20:00:58 -04:00
17f39d9d2c
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
3815c0ef76
modify fix STORE/PERATOM and callers to allow ghost comm
2023-03-13 17:00:54 -06:00
cd54c41276
programming style
2023-01-05 22:58:16 -05:00
e48e5ad965
update suffix handling to be consistent (also with pending fix pair changes)
2023-01-05 22:51:49 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
6c32058728
adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom
2022-08-04 11:33:14 -04:00
df76673bee
bdim --> adim in fix adapt
2022-04-29 10:10:36 -06:00
fec5538d3c
fix initialization bugs
2022-04-22 13:52:15 -04:00
3f3c481554
add support to fix adapt for angle coeffs
2022-04-21 17:00:11 -06:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
36b3ee32a4
simplify
2021-09-15 16:46:33 -04:00
c66a51bca1
fix bug in fix adapt: reinit must be called for the top-level pair/bond style
2021-08-31 14:23:13 -04:00
68c15ebf04
refactor/simplify code due to changes in Modify
2021-08-07 10:09:06 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
fe063b27c7
silence compiler warnings
2021-04-23 15:51:16 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
19811077b7
fix strdup() vs utils::strdup() bug
2021-02-05 17:16:38 -05:00
24bf1e5b0c
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
4e791ac4f7
replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
2021-02-04 15:20:43 -05:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
