jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
26,882 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

1248 Commits

Author SHA1 Message Date
Axel Kohlmeyer b8c5f08e75
improve error message 2021-06-29 11:13:44 -04:00
Axel Kohlmeyer e482502691
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues 2021-06-29 11:06:59 -04:00
Axel Kohlmeyer 78d1c8bc7e
USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows 2021-06-27 14:39:53 -04:00
Axel Kohlmeyer 28fa06b298
turn off extra warnings with gcc.cmake preset and introduce a pedantic preset 
the pedantic preset turns warnings about variable length arrays to errors
 2021-06-21 16:57:05 -04:00
Axel Kohlmeyer 55dc5216a0
Revert "update googletest" 
googletest compilation breaks on CentOS7 with native compilers
thus we are going back to version 1.10 (for now).

This reverts commit c6d950d35e.
 2021-06-21 16:36:24 -04:00
Axel Kohlmeyer af802d18d1
update gcc preset to include gfortran 2021-06-17 13:33:33 -04:00
Axel Kohlmeyer 55c2d51476
better support for newer compilers. prefer flang with clang 2021-06-12 21:19:05 -04:00
Axel Kohlmeyer c6d950d35e
update googletest 2021-06-12 13:10:56 -04:00
Axel Kohlmeyer 832ae2c049
Merge branch 'master' into user-dielectric 2021-06-08 17:11:37 -04:00
Axel Kohlmeyer ffd1b2bfa9
fix compilation issue 2021-06-07 11:48:13 -04:00
Axel Kohlmeyer 7322066dde
use alternate approach for dealing with Package style dependency issues 2021-06-06 18:39:19 -04:00
Axel Kohlmeyer b524a0b819
correctly remove dependent sources for fix QEQ 2021-06-06 18:25:16 -04:00
Axel Kohlmeyer c5412db1a4
correct package dependency handling 2021-06-05 17:26:24 -04:00
Axel Kohlmeyer 22c391e603
add new package to presets 2021-06-05 15:57:47 -04:00
Axel Kohlmeyer 75e5ad4c7a
correct CMake support (also fix some bugs for other packages) 2021-06-05 15:48:25 -04:00
Axel Kohlmeyer 02707d7a0d
add CMake support 2021-06-05 12:11:36 -04:00
Axel Kohlmeyer 5599deae0a
quick-fix to compile plumed-2.7.1 with newer GCC and Clang compilers 2021-06-03 19:47:32 -04:00
Axel Kohlmeyer f3ba2d07f8
prefer GNU make (aka gmake) over plain "make", to avoid compilation failures 2021-06-02 15:14:37 -04:00
Axel Kohlmeyer bd1c5592ab
Merge pull request #2784 from akohlmey/set-python-home 
Internally set PYTHONHOME for LAMMPS on Windows
 2021-05-27 16:45:34 -04:00
Axel Kohlmeyer b4e5298bf8
Merge pull request #2783 from stanmoore1/kk_update_3.4.1 
Update Kokkos library in LAMMPS to v3.4.1
 2021-05-27 15:10:34 -04:00
Axel Kohlmeyer 89058e8712
skip bundling GPLv3 lib 2021-05-27 15:05:27 -04:00
Stan Gerald Moore 0895abaa74 Update Kokkos CMake file 2021-05-27 10:40:31 -06:00
Axel Kohlmeyer 012003c68a
Merge branch 'master' into pair_rann 
# Conflicts:
#	cmake/CMakeLists.txt
#	cmake/presets/all_off.cmake
#	cmake/presets/all_on.cmake
 2021-05-26 15:17:30 -04:00
Axel Kohlmeyer 04defbf49c
Merge remote-tracking branch 'github/master' into collected-small-changes 2021-05-25 18:57:34 -04:00
Axel Kohlmeyer 5b548879a7
tell CMake to export all symbols when building .dlls on windows 
this needs a special treatment when compiling with the MinGW cross-compiler
 2021-05-25 17:17:54 -04:00
Axel Kohlmeyer c6bf768826
update list of packages included with cross-compilation 2021-05-25 16:56:41 -04:00
Axel Kohlmeyer 9e1db61b41
Merge branch 'master' into pair-style-nnp 2021-05-25 16:44:55 -04:00
Axel Kohlmeyer bc063f2e88
make formatting of if statements and string comparisons consistent 2021-05-25 15:06:08 -04:00
Axel Kohlmeyer a853cd0487
tell CMake to export all symbols when building .dlls on windows 
this needs a special treatment when compiling with the MinGW cross-compiler
 2021-05-25 14:37:31 -04:00
Axel Kohlmeyer 2e6a0112d3
update URLs in some more files 2021-05-24 16:19:37 -04:00
Axel Kohlmeyer dca509a5d8
update the all on/off CMake presets 2021-05-24 14:43:13 -04:00
Axel Kohlmeyer 9bafefb4df
Merge branch 'master' into update-homepage-url 2021-05-24 14:05:04 -04:00
Axel Kohlmeyer 61b1126c3d
Merge branch 'master' into pair_rann 
# Conflicts:
#	cmake/CMakeLists.txt
#	src/Makefile
 2021-05-24 12:21:04 -04:00
Axel Kohlmeyer a50c980595
Merge branch 'master' into pair-style-nnp 2021-05-24 12:08:45 -04:00
Axel Kohlmeyer a0352433c0
Merge pull request #2777 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2021-05-24 11:48:04 -04:00
Axel Kohlmeyer 0b538b1922
add tool to fix LAMMPS homepage URLs 2021-05-23 19:49:32 -04:00
Axel Kohlmeyer 53164321c9
silence CMake warnings with CMake 3.19 and later when cross compiling 2021-05-23 03:37:58 -04:00
Axel Kohlmeyer ba854ec7c3
changes required to cross-compile unit tests for windows 2021-05-23 01:46:14 -04:00
Axel Kohlmeyer d2fe5e6ec8
include compiler optimization with certain build types when using presets 2021-05-22 18:35:56 -04:00
Axel Kohlmeyer 6a41109cde
work around compatibility issues with MPI and classic intel compilers 2021-05-22 18:30:25 -04:00
Axel Kohlmeyer 47507de276
libn2p2 uses M_PI which is non-standard and thus requires -std=gnu++11 with newer MinGW 2021-05-22 16:26:36 -04:00
Axel Kohlmeyer 6fe5c338a8
add comments to document USER-HDNNP cmake scripting 2021-05-22 11:54:35 -04:00
Axel Kohlmeyer 076412b7ac
allow compiler specific ar 2021-05-22 11:35:40 -04:00
Axel Kohlmeyer 8b76f6ac63
disable debug settings and pass platform "ar" program 2021-05-22 11:28:06 -04:00
Axel Kohlmeyer 42ef13bc06
enable C++11 for compiling N2P2 lib with PGI 2021-05-22 11:19:54 -04:00
Axel Kohlmeyer 14cb45c161
xcode compiler may be reported as AppleClang instead of Clang 2021-05-22 10:40:55 -04:00
Axel Kohlmeyer 5e2b97812e
update sed command for BSD sed which doesn't like multiple -e options 2021-05-22 10:33:06 -04:00
Axel Kohlmeyer 450503cc42
pass C++ standard setting flag to N2P2 make (needed for macOS' xcode) 2021-05-22 10:30:38 -04:00
Axel Kohlmeyer 3083756a64
include USER-HDNNP in MinGW64 cross-compilation build 2021-05-22 08:03:29 -04:00
Axel Kohlmeyer 95427b1fda
add support for building with Windows including cross-compilation and MPI-2 2021-05-22 07:43:54 -04:00