45ea2b0431
update eigen3 to the latest release and move download to our own server
2021-10-02 22:52:03 -04:00
cf06620538
raise the C++ standard to be at least C++14 when Kokkos is enabled.
...
This still allows to request a later standard for as long as it is C++14 or later
2021-10-01 15:16:40 -04:00
7fbd2138bd
recover cross-compilation with mingw64
2021-09-29 15:13:55 -04:00
32049c3484
adopt for new multispecies PACE implementation
2021-09-29 16:04:09 +02:00
aa59f7bd91
must have patch command available to compile ScaFaCoS
2021-09-29 07:50:53 -04:00
af7c613200
portability improvement
2021-09-29 07:50:13 -04:00
f7238de5d5
detect and error out if BLAS/LAPACK libraries variables are a list
...
This will cause external project compilation to fail since the semi-colons
are converted to blanks, but one cannot properly escape the variables.
So far the only viable solution seems to be to convert the scripts from
using ExternalProject_add() to FetchContent and add_subdirectory()
2021-09-29 07:45:07 -04:00
23e173d44f
compiling ML-HDNNP with downloaded n2p2 lib requires the sed command
2021-09-29 07:27:49 -04:00
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
0b2a4ec4e7
Building voro++ lib as part of LAMMPS requires the "patch" program
2021-09-24 17:07:59 -04:00
f5fa892ec8
Merge pull request #2916 from rbberger/rocm_updates
...
Updates to support ROCm 4.3 in GPU package
2021-09-22 16:23:19 -04:00
407f032a55
Update CMake variable descriptions
2021-09-22 15:14:39 -04:00
d89e6f6765
do not downgrade C++ standard when adding the KOKKOS package
2021-09-21 23:52:49 -04:00
342ca7ff1d
add multi-config build support for MSCG package
2021-09-21 22:02:37 -04:00
fe64649e49
Merge branch 'master' into multi-config-support
2021-09-20 20:42:03 -04:00
3cab58bffe
small correction
2021-09-18 21:34:30 -04:00
579f08bbbc
add support for compilation of OpenCL loader on FreeBSD
2021-09-18 19:04:08 -04:00
2382d6c71d
handle changes in GAP repo
2021-09-18 16:36:18 -04:00
b1ebaa298c
build "fat" cuda binaries only with known toolkits
2021-09-14 17:17:38 -04:00
84c945f7fb
Use multi-config compatible way to integrate googletest for unit testing
2021-09-11 04:50:04 -04:00
8db2d64f11
Updates to support ROCm 4.3 in GPU package
2021-08-31 17:56:01 -04:00
84896fc7d4
add building micelle2d.x
2021-08-26 06:36:27 -04:00
c7357d5731
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-08-26 05:30:50 -04:00
4846d8283e
convert chain.f to fortran 90+ style free format file chain.f90
...
this is to maintain compatibility with some newer fortran compilers
that do not support legacy style fortran by default anymore.
2021-08-25 18:38:08 -04:00
25d9d5dfff
Merge pull request #2895 from rbberger/python_coverage_fix
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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
