|
|
25d9d5dfff
|
Merge pull request #2895 from rbberger/python_coverage_fix
Use .coveragerc to configure Python coverage reporting
|
2021-08-24 14:07:23 -04:00 |
|
|
|
a26da031aa
|
Use .coveragerc to configure Python coverage reporting
|
2021-08-24 11:27:30 -04:00 |
|
|
|
30821b37e5
|
replace tabs
|
2021-08-22 20:43:27 -04:00 |
|
|
|
62564b0a5c
|
cmake: only use LMP_KOKKOS define in build interface
|
2021-08-17 15:52:09 -06:00 |
|
|
|
d321202908
|
Add change from @junghans
|
2021-08-17 10:27:50 -06:00 |
|
|
|
9fa255b3ff
|
Fix issue when building Kokkos with CMake
|
2021-08-17 10:09:39 -06:00 |
|
|
|
f23b04f9b6
|
update Eigen3 to support the latest stable release 3.3.9
|
2021-08-07 10:09:06 -04:00 |
|
|
|
88604328f5
|
workaround for PGI compilers
|
2021-08-07 10:09:06 -04:00 |
|
|
|
e29bd3d157
|
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
|
2021-08-06 14:07:43 -04:00 |
|
|
|
f39c5178d8
|
update plumed to version 2.7.2 and drop workaround for 2.7.1
|
2021-07-27 09:56:52 -04:00 |
|
|
|
f8f4af471f
|
general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
|
2021-07-21 21:52:25 -04:00 |
|
|
|
600b0d34ca
|
disable install command for build libquip.a (not needed)
|
2021-07-20 19:31:04 -04:00 |
|
|
|
d8ca3e4b16
|
add support for automatically downloading and building libquip
|
2021-07-20 16:00:42 -04:00 |
|
|
|
5af74edcc0
|
Merge pull request #2815 from stanmoore1/kk_hash
Add atom_map hash option for Kokkos package
|
2021-07-14 14:20:11 -04:00 |
|
|
|
ac903ec291
|
update list of non-style KOKKOS package sources with newly added file
|
2021-07-10 10:55:07 -04:00 |
|
|
|
8323b402fb
|
update OpenCL ICD loader and headers to latest spec (3.0.8) from 2021-06-30
|
2021-07-08 14:49:54 -04:00 |
|
|
|
d47f2aca53
|
recover compilation with CMake
|
2021-06-29 22:18:27 -04:00 |
|
|
|
878795e64a
|
bulk rename of remaining USER- packages
|
2021-06-29 20:12:59 -04:00 |
|
|
|
2d4bb8f38c
|
rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH
|
2021-06-29 19:45:38 -04:00 |
|
|
|
8e185a1a12
|
rename USER-DPD to DPD-REACT
|
2021-06-29 19:41:23 -04:00 |
|
|
|
6ceedb62be
|
rename USER-REAXC to REAXFF
|
2021-06-29 19:37:55 -04:00 |
|
|
|
1dc25b0e10
|
rename USER-OMP to OPENMP
|
2021-06-29 17:48:22 -04:00 |
|
|
|
c085e55695
|
rename USER-SMD package to MACHDYN
|
2021-06-29 17:19:39 -04:00 |
|
|
|
d52cd88492
|
rename USER-QUIP to ML-QUIP
|
2021-06-29 15:55:41 -04:00 |
|
|
|
fd24820603
|
rename USER-PACE to ML-PACE
|
2021-06-29 15:45:50 -04:00 |
|
|
|
031e537d3f
|
rename USER-HDNNP to ML-HDNNP
|
2021-06-29 15:38:45 -04:00 |
|
|
|
b8c5f08e75
|
improve error message
|
2021-06-29 11:13:44 -04:00 |
|
|
|
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 |
|
|
|
78d1c8bc7e
|
USER-MOLFILE depends on CMAKE_DL_LIBS when not compiling on Windows
|
2021-06-27 14:39:53 -04:00 |
|
|
|
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 |
|
|
|
55c2d51476
|
better support for newer compilers. prefer flang with clang
|
2021-06-12 21:19:05 -04:00 |
|
|
|
c6d950d35e
|
update googletest
|
2021-06-12 13:10:56 -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 |
|
|
|
9e1db61b41
|
Merge branch 'master' into pair-style-nnp
|
2021-05-25 16:44:55 -04:00 |
|
|
|
bc063f2e88
|
make formatting of if statements and string comparisons consistent
|
2021-05-25 15:06:08 -04:00 |
|
|
|
9bafefb4df
|
Merge branch 'master' into update-homepage-url
|
2021-05-24 14:05:04 -04:00 |
|
|
|
a50c980595
|
Merge branch 'master' into pair-style-nnp
|
2021-05-24 12:08:45 -04:00 |
|
|
|
0b538b1922
|
add tool to fix LAMMPS homepage URLs
|
2021-05-23 19:49:32 -04:00 |
|
|
|
ba854ec7c3
|
changes required to cross-compile unit tests for windows
|
2021-05-23 01:46:14 -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 |
|
