96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
371b1a80e3
add support for '-in none' for multi-partition runs from the library interface
2020-11-19 18:58:21 -05:00
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
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
9f4a991fc5
move over doxygen comments for a few LAMMPS classes
2020-09-08 16:36:29 -04:00
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
1370090586
Move comm destruction to after modify to leave available for fixes
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Needed in some cases to cleanup asynchronous inter-step transfers.
2020-08-10 15:49:52 -04:00
207232c1a3
avoid illegal free()
2020-07-11 13:12:50 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
...
# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
ad15385f4c
convert code in Info to use {fmt} and string
2020-06-04 15:21:57 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
1930a8fd00
make some more use of {fmt} in lammps.cpp
2020-05-27 05:29:42 -04:00
dd61ac80f7
simplify lammps.cpp using {fmt} and utils::logmesg()
2020-05-27 04:52:21 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
876032b762
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
6580700943
print C++ standard in use message with help page and "info config" command
2019-10-03 17:21:20 +02:00
5dba4b66c8
add warning banner to the LAMMPS output and refer to the C++11 issue on github
2019-09-18 16:56:14 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
2443c8ad13
reduce IWYU warnings for lammps.cpp
2019-07-01 09:14:22 -04:00
44372f5236
more fixes for USER-OMP
2019-06-30 23:12:08 -04:00
78af594381
fix typos. restore compilation of LAMMPS class implementation with OpenMP
2019-06-30 22:45:41 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
17602b4c26
some more include file cleanup.
...
include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
2019-06-27 01:02:17 -04:00
b53df3dd63
disable optimization on functions building factories for many entries
...
this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
2019-06-06 20:37:17 -04:00
fde7e2de3c
switch to use alternate flag
2019-06-06 15:08:26 -04:00
e2391edce6
turn off only variable tracking and make people wait again
2019-06-06 14:44:28 -04:00
e549f911f7
turn off variable tracking through turning off optimization for GCC 4.4 and later
...
This will avoid a difficult to interpret warning and in
addition speed up compilation of this one file by avoiding
to try to optimize something, that needs no optimization.
2019-06-05 14:36:08 -04:00
9166001041
add code to allow reporting which styles are part of what package
2019-04-07 20:55:00 -04:00
c5a3b034ce
implement various suggestions to improve the use of git information gathered
2019-03-05 17:29:34 -05:00
1c7d191988
also print git version (if available) in multi-partition runs and in help message
2019-03-05 09:03:12 -05:00
1e573bd557
when compiling LAMMPS in a git checkout, embed and print git branch and revision info into the executable
2019-03-05 08:35:53 -05:00
36ad48b259
add OpenMP version detection and info output
2019-02-12 11:28:52 -05:00
7e1f760b72
rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
2019-02-04 14:24:53 -05:00
34e0c05b09
allow -suffix and -package command line flags to be use independently
2018-12-16 20:36:48 -05:00
94a4b59961
place queries for OS and compiler into functions in Info and use them for both, the info command and lmp -h/-help
2018-12-14 14:22:13 -05:00
ea8376b3fa
skip writing redundant version information to the screen when using the -h/-help flag.
2018-12-14 14:21:31 -05:00
264dd59c75
also output integer sizes and the corresponding define with lmp -h
2018-12-10 17:58:42 -05:00
c44620f00e
make sure all class pointers in the LAMMPS class are initialized to NULL
...
some early use of the LAMMPS class may produce segmentation faults,
if member classes are not yet initialized and their pointers are
pointing to random locations. For NULL we can easily test.
2018-12-07 04:34:00 -05:00
01c3ab5979
update embedded command line help summary string for new feature
2018-10-19 16:49:06 -04:00
709013be5a
harden code against buffer overflows
2018-10-19 16:48:37 -04:00
d9dd80b368
added -restart2dump command-line option
2018-10-18 14:24:48 -06:00
ca04e8f31c
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
5f0423b97d
change -mpi to -mpicolor
2018-08-31 17:04:27 -06:00
