78d1c8bc7e
USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows
2021-06-27 14:39:53 -04:00
55c2d51476
better support for newer compilers. prefer flang with clang
2021-06-12 21:19:05 -04:00
b524a0b819
correctly remove dependent sources for fix QEQ
2021-06-06 18:25:16 -04:00
5599deae0a
quick-fix to compile plumed-2.7.1 with newer GCC and Clang compilers
2021-06-03 19:47:32 -04:00
f3ba2d07f8
prefer GNU make (aka gmake) over plain "make", to avoid compilation failures
2021-06-02 15:14:37 -04:00
0895abaa74
Update Kokkos CMake file
2021-05-27 10:40:31 -06:00
04defbf49c
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-05-25 18:57:34 -04:00
bc063f2e88
make formatting of if statements and string comparisons consistent
2021-05-25 15:06:08 -04:00
6a41109cde
work around compatibility issues with MPI and classic intel compilers
2021-05-22 18:30:25 -04:00
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
6fe5c338a8
add comments to document USER-HDNNP cmake scripting
2021-05-22 11:54:35 -04:00
076412b7ac
allow compiler specific ar
2021-05-22 11:35:40 -04:00
8b76f6ac63
disable debug settings and pass platform "ar" program
2021-05-22 11:28:06 -04:00
42ef13bc06
enable C++11 for compiling N2P2 lib with PGI
2021-05-22 11:19:54 -04:00
14cb45c161
xcode compiler may be reported as AppleClang instead of Clang
2021-05-22 10:40:55 -04:00
5e2b97812e
update sed command for BSD sed which doesn't like multiple -e options
2021-05-22 10:33:06 -04:00
450503cc42
pass C++ standard setting flag to N2P2 make (needed for macOS' xcode)
2021-05-22 10:30:38 -04:00
95427b1fda
add support for building with Windows including cross-compilation and MPI-2
2021-05-22 07:43:54 -04:00
c0b25853cf
more cmake tweaks
2021-05-21 17:12:11 -04:00
a9dfecc27f
regularize automatic download build for n2p2 library with CMake
2021-05-21 16:16:01 -04:00
10961b8cb6
update to upstream
2021-05-21 16:15:31 -04:00
9cf8f96838
Fixed bug, changed build docs
2021-05-17 00:39:06 +02:00
31a55f1f76
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-05-16 22:54:29 +02:00
333f0c0c2a
simplify some more
2021-05-15 23:01:59 -04:00
017643cfa8
address various issues in USER-MDI.cmake for downloaded MDI library
2021-05-15 21:41:45 -04:00
e04f4dde17
work around use of non-standard M_PI define in PACE external library
2021-05-15 16:39:59 -04:00
9cfe665b7a
bugfix
2021-05-13 11:34:28 -04:00
d9505a4527
cmake tweaks
2021-05-13 08:57:41 -04:00
74db24110f
Fix bug when using mdi_engine command in parallel
2021-05-12 18:31:10 -04:00
eacfe05e0f
Fix bug in MDI cmake build
2021-05-12 18:31:10 -04:00
43935724ba
Fix bugs in MDI cmake config
2021-05-12 18:31:10 -04:00
b21479e20a
Added initial MolSSI Driver interface
2021-05-12 18:31:10 -04:00
dfb15e76c3
Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.4.0
2021-05-12 08:14:03 -06:00
69d081cd6a
prefer system provided OpenCL library on macOS
2021-05-07 09:28:13 -04:00
6375b91bd7
Update USER-INTEL.cmake
2021-04-27 17:13:03 +02:00
de3cdfa44b
Fix typo
2021-04-26 20:53:10 -06:00
e95615c6a5
Update Kokkos cmake file
2021-04-26 20:43:36 -06:00
95285f9365
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-26 23:52:59 +02:00
ad843f977f
Auto-download works now for CMake build.
2021-04-26 23:46:27 +02:00
07d4b09eb6
Updated CMake files, auto-download not yet working
2021-04-26 00:03:07 +02:00
93691ca939
Merge pull request #2723 from rbberger/gpu_cmake
...
CMake: Add missing defines to GPU kernel compilation
2021-04-23 21:19:20 -04:00
6a1a58d727
Added CMake imported target N2P2::N2P2
2021-04-23 17:56:35 +02:00
4ccb4c9603
CMake: Add missing defines to GPU kernel compilation
2021-04-22 18:46:07 -04:00
eb85edfb3d
make naming of the compiled pace library consistent with those of other libs
2021-04-22 00:15:14 -04:00
56be6d8ec2
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-04-20 23:20:14 +02:00
7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
2021-04-16 12:38:00 -04:00
ee38452f14
fix bug causing a failed download when using cmake -B <dir>
2021-04-12 14:52:17 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
...
update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
...
update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
d22d6ad45d
cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces)
...
lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
2021-04-08 11:52:49 +02:00
