966ca42463
merge 'develop'
2025-02-13 17:13:28 -05:00
32d0bf1bee
update all simple coeff messages
2025-02-03 12:13:52 -07:00
38b1efa9d4
fix small memory leak
2025-02-01 20:16:34 -05:00
3f38635ecc
restore "= 0.0" deleted by accident
2025-01-28 22:08:46 -05:00
e728ca31d6
Remove unused variable
2025-01-28 16:35:16 -07:00
d42f881c06
Remove unused variables to prevent compiler warnings
2025-01-27 10:43:44 -07:00
b9a5557911
Added support for single() and born_matrix()
2025-01-16 14:36:44 -07:00
c5e3ffed75
Fixed merge conflict
2025-01-15 14:14:51 -07:00
b8fcb927ee
Added forward comm for atomscale values
2025-01-15 14:11:00 -07:00
34075ebb3f
apply clang-format
2025-01-14 20:22:34 -05:00
494c2fc033
add atomvar array to restarts
2025-01-14 20:22:07 -05:00
fedb3fa6b8
Rearranged memory allocation
2025-01-12 16:28:56 -07:00
283adb288b
Converted tabs to blanks
2025-01-11 13:19:54 -07:00
a2f8e730a2
Adjusted white spcae
2025-01-11 12:32:45 -07:00
7520282568
First pass, compiled, not run
2025-01-10 19:31:03 -07:00
5665f29e03
move to proper place
2024-08-20 09:31:57 -04:00
8cfd856296
plug small memory leak
2024-08-20 00:50:24 -04:00
03bbc562ad
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
9512568fd8
improve pair_coeff error message for pair styles derived from PairHybrid
2023-05-09 02:40:55 -04:00
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
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
4cb38038c8
fix segfault in pair style hybrid/scaled due to unallocated data
2022-07-12 00:14:53 -04:00
5da6fae9f6
silence compiler warnings
2022-04-23 07:35:18 -04:00
d55e7f9e51
Merge branch 'develop' into region-lookup-refactor
2022-04-23 07:14:28 -04:00
5fd2311951
Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
2022-04-22 00:24:50 +02:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
74f2b67b1a
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
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
f205567fa6
add born/matrix support to hybrid pair styles
2022-02-20 07:15:11 -05:00
12eeaee8a4
Correct bug in PairHybridScaled::single
2022-02-16 13:48:10 -05:00
49dca516ea
simplify API of Force::store_style()
2022-01-20 16:48:44 -05:00
be7e6d0939
Avoid std::string copies
2022-01-18 13:22:55 -05:00
b3c8f85ff9
make sure the one_coeff flag is applied to sub-styles
...
since the check for Pair::one_coeff was moved to the Input class (to
reduce redundant code), hybrid substyles could "escape" that requirement.
Thus checks have to be added to the hybrid coeff() methods.
2021-09-28 04:39:46 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
04c7e7543e
use friend statement instead of (incorrect) cast to give access to protected class member
2021-08-02 21:34:30 -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
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
8aed7e55b3
add error check when updating variables in ::single() function
2021-04-13 14:59:37 -04:00
b9cb63ae56
remove redundant check
2021-04-13 00:47:58 -04:00
0d325f2221
error out when scale factor variables do not exist
2021-04-09 22:50:16 -04:00
d507c57c8a
add missing zeroing of the torque array, reformat code
2021-04-09 09:45:09 -04:00
4c23ecfd4f
error out on special atom styles
2021-04-09 00:47:22 -04:00
de158c40ad
add support for torque
2021-04-09 00:38:58 -04:00
ae27d3bf4c
add support for single() and read/write_restart()
2021-04-09 00:31:43 -04:00
8ed6d80b85
first working version, forces only, no restart
2021-04-08 21:25:38 -04:00
c660dcefd2
add minimal framework for pair style hybrid/scaled
2021-04-08 17:42:32 -04:00
