8bf016eaef
use references when looping over fixes from list
2021-10-25 21:41:57 -04:00
d0416757b7
simplify using new APIs
2021-10-24 18:00:15 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -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
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
fe063b27c7
silence compiler warnings
2021-04-23 15:51:16 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
fcf17a709e
Don't store group if initial assignment failed
2021-04-20 14:24:07 -04:00
aba4dfc42e
Avoid leaking memory in error cases
2021-04-20 14:06:53 -04:00
fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
31726f56e6
refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
2021-03-28 14:48:39 -04:00
2e45c84c6a
Merge pull request #2655 from akohlmey/collected-refactoring
...
Collected small code refactoring changes
2021-03-16 18:39:30 -04:00
68b6296f90
accept negative numbers for group definition by id
2021-03-15 21:53:27 -04:00
154ae86469
fix bug
2021-03-15 21:42:43 -04:00
11ff1fecf9
use ValueTokenizer to parse group range selector string with strict syntax check
2021-03-14 19:10:44 -04:00
0062645cbc
check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only
2021-03-14 00:48:36 -05:00
0cdd433eca
better error checking
2021-03-13 22:52:37 -05:00
7936a6296f
simplify
2021-03-13 22:52:25 -05:00
9c13361a17
avoid calling strtok() in group command
2021-03-13 18:33:42 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f5998692d0
Merge branch 'master' into math_eigen
2020-09-15 21:37:05 -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
eb6f7f9740
Merge branch 'master' into math_eigen
2020-09-06 10:59:20 -07:00
57f82abae3
updated all code in LAMMPS to use the open-source "math_eigen.h" instead of "math_extra.h". Code in "lib" now uses its own abbreviated local version of the "math_eigen.h" file (which is named "jacobi_pd.h"), since it is not clear how code from "lib/" can access the code in "src/"
2020-09-05 01:39:27 -07:00
390c6ba106
rechecking some corefiles with IWYU after the many updates
2020-09-03 15:28:07 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
93ed07f445
accept const std::string as argument in Group::find()
2020-07-17 21:26:53 -04:00
e6c4036a62
Merge branch 'master' into more-internal-convenience
...
# Conflicts:
# src/group.cpp
2020-06-29 11:50:43 -04:00
3cd1341e64
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
f0a983b465
add group::assign convenience version
2020-06-28 17:46:08 -04:00
62a7cd0693
more accurate dummy variable name
2020-06-26 22:15:31 -06:00
7f05c578f5
add group::assign convenience version
2020-06-26 21:36:12 -06:00
3c78ad0a70
make more use of std::string and fmtlib where beneficial
2020-06-25 21:13:14 -04:00
cad6293078
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
e56d69a267
silence compiler warnings
2019-04-05 16:52:03 -04:00
e62746ef27
protect group command against options that require unavailble properties resulting in segfaults
2019-03-07 15:38:23 -05:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
d27215b7e1
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
1a213363f1
add group style to create an empty group directly
2018-02-13 14:54:30 +01:00
fcc387f232
change ring communication API to no longer require a static variable pointing to 'this' of the caller
2017-06-14 17:01:06 -04:00
ee4a1f0452
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15559 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-07 16:12:51 +00:00
d3694613fd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-07 15:49:34 +00:00
bf0c18a0f2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15557 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-06 23:19:15 +00:00
