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
b2d1332d46
change proc count to color for MPI_Comm_split
2018-08-02 14:47:20 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
dcdc7877a4
make compile time output more consistent and complete
2018-06-22 07:05:09 -04:00
2f11f2d7b2
query compile time settings in Info class
2018-06-22 06:59:09 -04:00
e25b6c81ee
use a more conventional way to generate and include the lmpinstalledpkgs.h file
2018-06-22 06:58:31 -04:00
e8e1349da4
make the list of installed packages a static const class member of the LAMMPS class
...
through this change, the list of packages becomes accessible for the
library interface and the python wrapper, e.g. to check whether a
prerequisite packages is installed (simpler/faster for quick highlevel
check than having to try instantiating a specific style).
2018-06-21 19:07:16 -04:00
9f3cb83fb3
use a list instead of a string to store the names of installed packages
2018-06-20 17:57:17 -04:00
9f3fae1c47
record 3d-FFT array packaging algorithm
2018-06-20 17:23:37 -04:00
7f0c88c74b
refactor the gathering of compile time settings after discussion with @sjplimp
...
- remove feature to record the compilation time and date
- remove 'echo -n' based "progress bar"
- update output format for "lmp_machine -h" to be consistent with help output
- move generation of lmpinstalledpkgs.h to be a separate target depending on
all sources and headers in src folder. this way it is only regenerated
when files are modified or packages installed
2018-06-20 17:23:37 -04:00
1f770a6a8f
print information about serial/parallel and MPI version for known libraries
2018-06-20 17:23:37 -04:00
4265e68ff8
record installed packages
2018-06-20 17:23:37 -04:00
90f0586c9e
include compilation date as an example for embedding info, that is not a define
2018-06-20 17:23:37 -04:00
c371ce1005
include date when LAMMPS was compiled
2018-06-20 17:23:37 -04:00
e3a528a493
report compile time options (-DLAMMPS_XXX) in help output and info config
2018-06-20 17:23:37 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
2d8bce78a6
Refactor PYTHON package and wrapper classes
2017-04-11 21:22:30 -04:00
bfc478c320
simpler variant of the segfault workaround, that does not offend Clang c++.
2016-11-10 14:12:02 -05:00
2b75ee761d
avoid segmentation fault, when creating a LAMMPS instance from the library interface. arg[] may be NULL.
2016-11-10 13:28:32 -05:00
