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23,693 Commits 9 Branches 198 Tags 1.1 GiB
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23693 Commits

Author SHA1 Message Date
Axel Kohlmeyer f003a6c536
implement a test prototype for the LAMMPS shell 2020-10-13 20:36:24 -04:00
Axel Kohlmeyer 290763a844
add a test_mode where the isatty() check is bypassed and history not read 
this is enabled when the LAMMPS_SHELL_TESTING environment variable is set
 2020-10-13 17:09:11 -04:00
Axel Kohlmeyer 114dd48779
change behavior with respect to OpenMP versus the regular LAMMPS executable 
since the shell is not meant to be run with MPI we can use all threads by default.
 2020-10-13 17:08:23 -04:00
Axel Kohlmeyer bdb4334210
add tip about using history as starting point for a new input 2020-10-11 16:13:13 -04:00
Axel Kohlmeyer ee98ecc7bb
document save_history command and a few more small tweaks 2020-10-11 15:47:38 -04:00
Axel Kohlmeyer 556d48f1dc
implement a "save_history" command into the LAMMPS shell 2020-10-11 15:30:56 -04:00
Axel Kohlmeyer f6683fefea
avoid segfault on the last word of the command history 2020-10-11 14:05:37 -04:00
Axel Kohlmeyer 9950f0d259
small LAMMPS shell updates 
- implement a "source" command (same as "include")
- synchronize documentation in manual and README
- updates to readline customizations
 2020-10-11 13:53:15 -04:00
Axel Kohlmeyer f63ff4cdc9
LAMMPS shell customization info and some usage tips 2020-10-11 12:00:16 -04:00
Axel Kohlmeyer c0f58243cb
use correct header levels for LAMMPS shell docs 2020-10-10 23:40:34 -04:00
Axel Kohlmeyer b3d9f648ef
Merge pull request #2414 from akohlmey/next_lammps_version 
Update version strings for next patch release
 2020-10-09 20:12:56 -04:00
Axel Kohlmeyer 0460dc3dfb
Merge pull request #2413 from akohlmey/progguide-updates 
More Programmer Guide and Library Interface updates for next release
 2020-10-09 19:30:37 -04:00
Axel Kohlmeyer 51489c1509
dedup anchor 2020-10-09 17:29:31 -04:00
Axel Kohlmeyer 97964604c6
no point in trying a static link of executables 2020-10-09 13:29:13 -04:00
Axel Kohlmeyer 362fe700a5
remove static libraries for cross-compiler. not used with .dll version. 2020-10-09 13:26:52 -04:00
Axel Kohlmeyer 43f2c14c8b
print warning when reading data files with non-zero image flags for non-periodic boundaries 2020-10-09 13:24:53 -04:00
Axel Kohlmeyer 57e0e64ffe
No MPI communicaton after MPI_Finalize() and no MPI_Finalize() unless we are initialized. 2020-10-09 12:47:13 -04:00
Axel Kohlmeyer 078f931393
add comment to explain using the LAMMPS_LIB_MPI define in example 2020-10-09 11:50:53 -04:00
Axel Kohlmeyer 84c9fcf6e9
add legacy warning to F77 style Fortran wrapper 2020-10-09 11:15:15 -04:00
Axel Kohlmeyer 74e1d0f8cf
move Tools compilation script code from CMakeLists.txt to separate Tools.cmake file 2020-10-09 11:15:00 -04:00
Axel Kohlmeyer 5457accb3d
make the legacy fortran wrapper work (again) 2020-10-09 07:52:36 -04:00
Axel Kohlmeyer ca3d10fa39
need to define LAMMPS_LIB_MPI 2020-10-09 07:37:25 -04:00
Axel Kohlmeyer bafba4235c
include versionadded tags 2020-10-09 07:26:01 -04:00
Axel Kohlmeyer 188e1c3828
correct versionadded dates 2020-10-09 07:22:16 -04:00
Axel Kohlmeyer 38bf231361
silence sphinx warning 2020-10-09 07:19:02 -04:00
Axel Kohlmeyer 471acb2ef8
add unit tests for added APIs 2020-10-09 07:16:34 -04:00
Axel Kohlmeyer 7a9b4ef0d4
include FFTW in MinGW cross-compiler libraries. Make static/dynamic explicit 2020-10-09 02:27:31 -04:00
Axel Kohlmeyer eb3992a69a
enable static linkage for executables when cross-compiling with MinGW 2020-10-09 02:26:46 -04:00
Axel Kohlmeyer bfcb78d5d7
fix bug with string passing 2020-10-09 01:42:48 -04:00
Axel Kohlmeyer 5a207247b6
update version strings for next patch release 2020-10-09 01:12:41 -04:00
Axel Kohlmeyer 6d67fa004c
tweak formulation 2020-10-08 23:35:49 -04:00
Axel Kohlmeyer 90d511bc86
add wrappers for new library functions 2020-10-08 22:32:33 -04:00
Axel Kohlmeyer 49ebc5ac40
update versionadded date 2020-10-08 22:32:08 -04:00
Axel Kohlmeyer 5c6bfa6ab5
Merge branch 'master' into progguide-axel 2020-10-08 21:51:22 -04:00
Axel Kohlmeyer a581b4b85e
Merge pull request #2412 from lammps/progguide-updates 
Updates to the Programmer Guide part of the Manual
 2020-10-08 21:50:37 -04:00
Axel Kohlmeyer 4f4bc427ae
implement LAMMPS_LIB_NO_MPI to LAMMPS_LIB_MPI change 2020-10-08 21:50:15 -04:00
Axel Kohlmeyer 9f0002550e
Merge pull request #2404 from akohlmey/fortran-portable-string 
Make f2c_string utility function of the new Fortran module portable across Fortran compilers
 2020-10-08 20:58:51 -04:00
Axel Kohlmeyer 4995ab3264
Merge pull request #2403 from akohlmey/fortran2-updates 
Update of fortran2 interface for recent changes in the C-library interface
 2020-10-08 20:23:44 -04:00
Axel Kohlmeyer 4a856148ad
Merge pull request #2389 from kateryna-goloviznina/coul_tt 
Pair style for charge-dipole damping with Tang-Toennies function
 2020-10-08 19:47:36 -04:00
Axel Kohlmeyer 677e8afdc5
update section headlines 2020-10-08 10:32:02 -04:00
Axel Kohlmeyer a89741f7f6
more 'doc page' to 'page' changes 2020-10-08 08:32:15 -04:00
Axel Kohlmeyer fdbcd202fa
Consolidate the redundant instructions for building the manual into one location. 2020-10-08 08:31:58 -04:00
Axel Kohlmeyer 60864f021f
replace "doc page" with "page" or equivalent 2020-10-07 22:29:26 -04:00
Axel Kohlmeyer e683585bba
reformat reax/c control file parameter descriptions 2020-10-07 22:28:34 -04:00
Axel Kohlmeyer 353158f7e7
improve errors vs. exception not 2020-10-07 21:56:14 -04:00
Axel Kohlmeyer 20e1697dba
add ":class: note" to admonitions where it was missing for consistent formatting 2020-10-07 20:24:56 -04:00
Axel Kohlmeyer 08f8e7ed28
update titles as suggested by steve and move a few entries around 2020-10-07 20:07:30 -04:00
Axel Kohlmeyer d48b0ebd7b
print OS/Compiler info when starting LAMMPS shell 2020-10-07 18:37:27 -04:00
Axel Kohlmeyer 0891a8ce7d
better MPI version detection. 2020-10-07 18:37:09 -04:00
Axel Kohlmeyer ac6e99ae81
implement "mem" command into LAMMPS shell to print current and max memory use 2020-10-07 18:36:43 -04:00