2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
5128eb7b43
port read/write_restart to use the platform namespace
2021-10-05 16:35:37 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
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
cba8e8237a
avoid memory leak with MPI-IO
2021-08-13 06:25:21 -04:00
211d6636b4
modernize and simplify code to find best matching restart file
2021-07-29 12:09:55 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -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
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -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
ef858ae70f
silence compiler warnings
2021-04-23 16:19:57 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
4ed57cb757
Merge pull request #2705 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2021-04-16 17:07:39 -04:00
6e739c04e4
use safe fread() call
2021-04-14 20:02:05 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
9c129d3a34
update output of read_restart to make read_data and signify if atom style template is used
2020-10-24 01:05:11 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -04:00
729cc81f31
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
71f13cee9d
add missing aspherical particle info to restart files
2020-07-09 11:21:59 -04:00
eafcc06670
secs -> seconds
2020-06-30 13:56:35 -04:00
3cd1341e64
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
c4855d95e7
more use of utils::logmesg() and {fmt}
2020-06-26 07:23:22 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
860e67873c
rename lmp_restart.h to lmprestart.h to avoid confusing it with lmp_<machine> files
2020-01-31 11:18:08 -05:00
c021a2d185
multiple consistency improvements for restart files
...
- make defines and enumerators automatically consistent by moving them to a shared header file
- change VERSION_NUMERIC to FORMAT_REVISION (and corresponding function names)
- new class member revision in ReadRestart class to allow backward compatibility
- step current FORMAT_REVISION to 1
- write the magic string a the end of each restart
- add a check, that skips to the end of a file and checks for the magic string and then returns
but do this only if FORMAT_REVISION is 1 or larger for backward compatibility
2020-01-31 10:49:59 -05:00
646dc83394
remove trailing whitespace
2020-01-21 15:46:28 -05:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
df3fad3b49
output number of processors when reporting a mismatch on reading a restart
2019-09-18 14:35:12 -04:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
171d74f2f2
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
3f9d59294e
replace STL map with atom->map in special, better code comments
2019-03-26 11:01:37 -04:00
9912c44413
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
952e52982e
add comment to indicate code intended for backward compatibility only
2018-11-14 05:37:59 -05:00
17853aef20
modify restart changes, so it stays backward compatible and does not result in unexpected behavior when reading old restarts. also use consistent naming conventions for enum entries
2018-10-05 09:47:47 +02:00
7f8302b65b
replace extra_special with maxspecial in restarts
2018-10-04 22:08:43 -06:00
