a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
2da61d69a1
Merge pull request #3289 from akohlmey/collected-small-changes
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A few last minutes updates and fixes for the next patch release
2022-06-02 20:16:39 -04:00
aad4d093b8
correctly handle the situation that the build folder may have multiple libs downloaded
2022-06-02 18:18:32 -04:00
2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
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- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
8e415f0c00
try to enforce QUIP submodule update strategy
2022-06-01 22:26:35 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
3615639bdd
Check for a working internet connection.
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With this check we only do automatic downloads if the check passes
2022-05-28 04:55:10 -04:00
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
1959cd7037
download, build, and link missing png and zlib libraries with CMake
2022-05-22 17:45:42 -04:00
4f45ae2ef6
improve support for intel compilers on windows
2022-05-18 09:14:18 -04:00
7646592f05
recognize the new LLVM based intel compiler as intel compiler
2022-05-18 08:54:26 -04:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
55e0af930b
Merge pull request #3269 from yury-lysogorskiy/master
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Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 19:50:49 -04:00
8ffe2a206c
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 22:41:43 +02:00
9a9bb749fa
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-05-14 10:39:18 -04:00
3782eea7c4
must always compile MDI library with position independent code
2022-05-13 18:25:59 -04:00
056fd8be8f
always build yaml-cpp included in PACE as static library
2022-05-13 17:00:37 -04:00
5986e11d43
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.6.0
2022-05-06 12:04:00 -06:00
e5e3478afd
Update CMake
2022-05-05 12:30:37 -06:00
c05af749df
Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
2022-05-05 12:15:28 -04:00
8cdbf380cf
Add support for hipFFT backend in PPPMKokkos.
2022-04-27 09:22:59 +10:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
96e22b1104
disable CUDA support with Eigen3
2022-04-20 18:50:55 -04:00
c62e2ad4d1
disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
2022-04-20 17:39:33 -04:00
64b1c45a49
update MDI library and checksum
2022-04-14 17:27:20 -04:00
f3363070e7
remove support for CUDA toolkits before version 8 and GPUs older than Kepler
2022-04-12 15:48:16 -04:00
1a2d83ab01
HDF5 library may be parallel which is an error with serial LAMMPS
2022-04-10 12:07:54 -04:00
19b42bc726
Merge branch 'develop' into electrode
2022-04-09 06:31:22 -04:00
674d2a6788
Merge branch 'develop' into remove-message-package
2022-04-09 00:25:11 -04:00
093667799d
Merge branch 'develop' into mdi-expand
2022-04-08 20:58:53 -04:00
521d45dcc6
remove MESSAGE package from CMake
2022-04-08 18:00:36 -04:00
ab0e5d5568
Fix for building GPU backend on ROCm 5.0+
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Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
2022-04-07 17:48:03 -04:00
ff107315cb
need to always extract the path to MPI include directory
2022-03-26 23:20:57 -04:00
a4018dbb4b
update MDI library to version 1.3.0
2022-03-23 17:18:19 -04:00
fc532ae1a0
list submodules to be updated explicitly for compatibility with CMake 3.16 and later
2022-03-17 16:53:44 -04:00
ca76ff360f
augment cmake library search path to include the CUDA stubs library folder
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this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
2022-03-10 21:17:58 -05:00
11ba2adbe7
add support for plumed 2.6.6, 2.7.4, and 2.8.0 (default 2.7.4)
2022-02-25 16:34:37 -05:00
9d518ee1e2
must ensure that BUILD_SHARED_LIBS retains its original value
2022-02-13 10:00:19 -05:00
c32dca2009
avoid failures with "most" presets
2022-02-10 20:11:27 -05:00
4d5bb08ead
make searching for python interpreter and development version futureproof and more consistent
2022-02-10 14:41:25 -05:00
efa5db4c58
ELECTRODE package
2022-02-10 11:33:38 +01:00
9bfd6375eb
avoid triggering bogus make file target errors
2022-02-03 18:00:34 -05:00
6bfb7a5521
require OpenMP 4 or later for KOKKOS with OpenMP enabled
2022-02-03 16:07:33 -05:00
b7b7a74c52
when building KOKKOS as part of the LAMMPS build, always build static libs
2022-02-03 12:23:25 -05:00
76c57d54c1
Merge pull request #3102 from akohlmey/mpi-stubs-simplify
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Porting unit tests to run natively on Windows
2022-01-31 21:37:48 -05:00
af8d1bd768
fix typo
2022-01-30 09:00:39 -05:00
4b22962ec1
roll back MPI target alias change one more time. must wait until CMake 3.11 or later is minimum
2022-01-30 08:47:46 -05:00
dc0e013297
create alias target MPI::ANY_CXX to be used instead of MPI::MPI_CXX
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With this alias it is possible to transparently refer to either the
real imported MPI library or to the MPI stub library. this further
reduced the need for if statements related to MPI. Some uses of
MPI::MPI_CXX remain but they are all in branches of the script code
where BUILD_MPI is enabled and thus the imported target will be present.
2022-01-30 07:48:16 -05:00
