6069e8cb14
Merge pull request #3684 from jrgissing/encode_improper_symmetries
...
Encode improper symmetries
2023-03-16 12:33:15 -04:00
53056f47ed
encode improper symmetries
2023-03-09 22:04:08 -05:00
85f3d6eaef
Implement born_matrix in pair_lj_class2_coul_cut.cpp
2023-03-01 10:24:22 +02:00
e59d08ee8b
Include method declaration in pair_lj_class2_coul_cut.h
2023-03-01 10:22:07 +02:00
a875ef77cd
Implement born_matrix in pair_lj_class2.cpp
2023-02-18 20:23:40 +02:00
863aec4c79
Include method declaration in pair_lj_class2.h
2023-02-18 20:21:44 +02:00
864488adbb
Implement analytical expression for born_matrix in bond_class2.cpp
2023-02-14 09:39:39 +02:00
115c09ce23
Include method declaration in bond_class2.h
2023-02-14 09:37:12 +02:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -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
67a210e6d8
no need to include pair.h
2022-09-25 06:41:51 -04:00
4bcd43ff90
correct pair coeff mixing diagnostic for CLASS2 pair styles
2022-08-28 05:55:33 -04:00
6100e1fafb
code tweaks and update of examples
2022-07-07 14:33:19 -06:00
929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
...
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
78c10bac4a
clang-format update
2022-04-23 13:08:11 -04:00
115962db88
Merge branch 'develop' into remove-error-docs-in-header
2022-04-23 12:46:54 -04:00
79a7d2abf6
remove error docs from header files
2022-04-22 23:31:15 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -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
d0af0fa456
turn off terms for both amoeba and hippo
2022-04-08 16:51:08 -06:00
25d8950f94
Merge branch 'develop' into neigh-request-refactor
2022-03-15 11:39:45 -04:00
0658844e04
first working version of fix pitorsion
2022-03-10 16:00:05 -07:00
dfbeedfded
convert more neighbor list requests to the new API
2022-03-08 12:39:05 -05:00
2a0e66164e
enable and apply clang-format
2022-03-01 21:06:19 -05:00
06beb28d7d
Apply override to Pair classes
2022-01-21 16:13:49 -05:00
0d4bbf60e6
Apply override to Dihedral classes
2022-01-21 12:48:11 -05:00
557e25d6fb
Apply override to Bond classes
2022-01-20 18:00:16 -05:00
4e89488f27
Apply override to Angle classes
2022-01-20 17:53:38 -05:00
7387643b87
Apply override to Improper classes
2022-01-20 17:36:43 -05:00
97b5651633
minor correction to angle class2
2021-12-20 10:33:05 -07:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
7f034b2ef7
replace replicated Dihedral/Improper problem warning with function in base class
2021-05-05 16:54:40 -04:00
a1665fddc8
next iteration of preparing for clang-format
2021-04-30 13:51:14 -04:00
980244dd0c
add protection comments
2021-04-27 22:31:01 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
8f3675344f
fix bug not ported to USER-OMP version and adapt code style
2021-02-24 20:18:02 -05:00
1f23fd4829
convert back to degrees when writing class 2 impropers
2021-01-11 15:39:12 -05:00
1ba9dd7435
Apply CENTROID_* constants
2020-11-16 11:01:31 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
a963e85846
remove dead code
2020-09-25 21:50:53 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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
