362fe700a5
remove static libraries for cross-compiler. not used with .dll version.
2020-10-09 13:26:52 -04:00
7a9b4ef0d4
include FFTW in MinGW cross-compiler libraries. Make static/dynamic explicit
2020-10-09 02:27:31 -04:00
d48b0ebd7b
print OS/Compiler info when starting LAMMPS shell
2020-10-07 18:37:27 -04:00
ac6e99ae81
implement "mem" command into LAMMPS shell to print current and max memory use
2020-10-07 18:36:43 -04:00
15f9987c32
add custom commands "cd" and "pwd" to the LAMMPS shell
2020-10-06 18:39:22 -04:00
fb1dab6098
Merge branch 'master' into collected-small-fixes
2020-10-06 18:00:33 -04:00
113db3ac73
fold group specific query functions into the more generic ID query functions
2020-10-05 13:41:12 -04:00
68cca6d31a
make warning about lack of exception handling more specific
2020-10-05 12:51:42 -04:00
d500ffa784
implement handler for CTRL-C on windows.
2020-10-04 16:42:29 -04:00
f3b33ea0c6
address spelling issues
2020-10-04 14:10:35 -04:00
ffcd905bf1
complete LAMMPS shell docs interation. Warn if exceptions are missing but don't fail
2020-10-04 14:03:34 -04:00
e360219a8a
add readme and makefile for LAMMPS shell
2020-10-04 12:28:01 -04:00
cc14bae240
add LAMMPS shell to README
2020-10-04 12:22:37 -04:00
ecb5078ba7
add signal handler to smoothly interrupt ongoing runs. non-windows only.
2020-10-04 11:25:37 -04:00
f1ed6a9782
change word break characters to make direct variable expansion completion work
2020-10-04 11:25:05 -04:00
2eb07f7427
add expansions of IDs and references to IDs
2020-10-04 06:02:14 -04:00
c08089c1a7
add missing pkg-config file for readline
2020-10-03 22:35:58 -04:00
4520eef1b0
include readline support to be ready for LAMMPS-Shell
2020-10-03 22:05:52 -04:00
c5514c0a36
windows portability fix
2020-10-03 22:02:13 -04:00
acf53ff55e
add a few more context aware matcher functions
2020-10-03 12:26:40 -04:00
b231fa8a16
add completion for force style names
2020-10-03 11:32:56 -04:00
22cbac0b01
initial version of LAMMPS shell. without build system support (yet).
2020-10-03 09:49:35 -04:00
a9b27caf17
Merge branch 'master' into progguide-axel
2020-09-30 19:57:20 -04:00
0ed935ab76
silence compiler warning on windows
2020-09-29 11:19:12 -04:00
b11b420b08
small doc update for singularity
2020-09-26 22:30:05 -04:00
08270c3498
update container descriptions
2020-09-24 02:17:26 -04:00
b878403aee
update a few more singularity container definitions for doc build requirements
2020-09-22 06:01:34 -04:00
1eebdcbd03
fix obvious bugs
2020-09-22 05:34:29 -04:00
b876f451f8
make compiler choice overridable
2020-09-22 05:34:12 -04:00
dfd447f570
Add missing tools for PDF index build to containers
2020-09-19 23:07:24 -04:00
6a40eba2ae
Add Ubuntu 20.04 Intel OpenCL container
2020-09-04 15:03:53 -04:00
da0e60c173
Apply changes to remaining containers
2020-09-04 14:43:03 -04:00
f6abdf97c4
Remove -j in distribution container files
2020-09-04 14:28:03 -04:00
41a1c96e06
Update other GPU containers
2020-09-04 14:19:41 -04:00
3bdfbdcf09
Update Ubuntu 18.04 GPU container and add Ubuntu 20.04
2020-09-04 14:06:38 -04:00
60d25c2eea
Update Ubuntu 20.04 container
2020-09-04 11:54:08 -04:00
598819229b
Fix missing OpenKIM models for testing due to KIM-API packaging
2020-09-04 11:47:38 -04:00
64d3be27a6
Add zstd to containers
2020-09-04 11:46:40 -04:00
7ea4177626
Set Plumed version to 2.6.1
2020-09-04 11:41:44 -04:00
f541647d44
some more IWYU tweaks
2020-09-04 09:23:20 -04:00
e8e57b0628
remove doxygen tool folder and references to it in the input as it is no longer compatible and needed
2020-08-30 19:59:52 -04:00
d361f26ca2
removal of a few duplicated lines
...
The "Velocities" sections is searched for in the input file twice - the second time being redundant.
2020-08-28 11:28:47 +02:00
f82b19e21f
Fix off-by-one mistake, Fixes #2300
2020-08-22 12:03:24 -04:00
f9697bd9f5
Add optional TIME to binary dump atom format
2020-08-13 11:48:29 -04:00
6d825dcb6b
Add UNITS information to dump atom binary format
2020-08-13 10:49:03 -04:00
560c29a0e1
Extends header of new binary format of dump atom
2020-08-11 17:37:46 -04:00
1238ad5d83
Fix binary2txt output for triclinic
2020-08-11 16:20:05 -04:00
2ad9e06bac
Sync DumpAtom and binary2txt to generate the same
...
Modifies the binary dump atom format to include columns information.
binary2txt showcases how to detect the new format by checking for
negative ntimestep values. It increases the binary file size
16 bytes per timestep.
2020-08-11 14:59:01 -04:00
7df8a63045
update phana tool for USER-PHONON from github
2020-07-29 10:48:04 -04:00
c5698ac994
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes
2020-07-17 14:03:17 -04:00
