c581fca39a
Merge branch 'develop' into mliappy_unified
2022-09-24 03:07:31 -04:00
8d6629cb80
update MDI library to version 1.4.12 which plugs memory leaks on initialization
2022-09-18 11:04:57 -04:00
e89899955b
Merge branch 'lammps:develop' into mliappy_unified
2022-09-15 03:01:03 -06:00
1abfec066c
update MDI library version to 1.4.11
2022-09-12 12:30:34 -04:00
8030fc09e3
augment clang preset so that it switches the fortran standard for flang
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flang (the one officially included in clang) currently only supports f2018
2022-09-10 02:48:16 -04:00
9e5ee01a8a
add a hard dependency of EXTRA-MOLECULE on MOLECULE
2022-09-10 02:19:17 -04:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
ffb8b8ba97
Merge branch 'develop' into mdi-tweak
2022-09-09 00:03:39 -04:00
1cd47b762b
Update MDI plugin code
2022-09-09 02:28:06 +00:00
5c73befc66
upgrade to MDI 1.4.9
2022-09-07 13:57:20 -06:00
d65a6b9404
make procedure to replace downloaded potential file atomic
2022-09-02 13:00:29 -04:00
48b086b717
protect potential file download against paths with blanks
2022-09-02 08:04:11 -04:00
8a06ba415b
update MDI version for CMake
2022-08-30 15:33:53 -06:00
af5eacfe8c
Merge branch 'lammps:develop' into mliappy_unified
2022-08-10 21:58:37 -06:00
f92e57ba9e
Must always enable exception handler with MSVC and also with Intel classic on windows.
2022-08-06 19:58:44 -04:00
f7b19a3d47
Merge branch 'lammps:develop' into mliappy_unified
2022-08-01 01:12:14 -06:00
2ce33c14b7
Merge pull request #3365 from pvelesko/chip_spv
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Add CMake and GNU make support for HIP via CHIP-SPV
2022-07-29 06:33:55 -04:00
6a5d56994a
PR comments
2022-07-27 06:25:36 +00:00
b2cdc40919
Enable CHIP-SPV support
2022-07-26 16:00:43 +00:00
48aa9cf7ba
Merge pull request #3359 from akohlmey/correct-misc-mc-depend
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Add package dependency handling for pair style srp/react
2022-07-21 14:39:23 -04:00
16e85a9f89
Merge pull request #3360 from akohlmey/update-linalg
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Add missing functions for LATTE to linalg library
2022-07-21 13:09:56 -04:00
1f4447d1cd
add USE_INTERNAL_LINALG to workaround passing BLAS/LAPACK settings to external projects
2022-07-21 05:42:23 -04:00
3c99a6b5c4
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
2022-07-20 17:01:44 -04:00
5eec9da8fe
make search for python libraries consistent with search for python interpreter
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- apply same semantics of selecting the interpreter than the main cmake script
- make certain that we search for the interpreter first
- when searching for the library find the version matching the interpreter
- error out when library version and interpreter version does not match
2022-07-19 13:28:43 -04:00
b655088657
adjust search for python interpreter so it is consistent with manual
2022-07-19 13:26:50 -04:00
ed73c21a21
Set path to python interpreter when running in a virtual environment
2022-07-19 13:25:05 -04:00
a393569083
Merge pull request #3343 from yskmiyazaki/style-sdk-update
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Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
2022-07-15 14:54:41 -04:00
f966b53bd2
Merge branch 'lammps:develop' into mliappy_unified
2022-07-14 02:11:45 -06:00
4a747fa40c
Merge branch 'develop' into amoeba
2022-07-13 03:14:39 -04:00
20182a194f
changed a package name CG-SDK to CG-SPICA in files for cmake.
2022-07-08 17:01:56 +09:00
b8acd2e31d
Merge pull request #3329 from stanmoore1/kk_update_3.6.1
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Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:43:55 -04:00
e4c798674f
Merge branch 'develop' into amoeba-ak
2022-07-02 22:02:07 -04:00
146b00c395
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
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MDI package enhancements
2022-07-01 20:48:40 -04:00
cf49042fe6
Update Kokkos version in CMake
2022-07-01 14:13:08 -06:00
0157a7d0d3
make certain to switch to the expected source folder when building n2p2 lib
2022-07-01 05:49:24 -04:00
4ff683a3ca
MPI may need to include multiple folders (e.g. on Ubuntu with OpenMPI)
2022-07-01 00:05:04 -04:00
e34e9aca48
improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
2022-06-30 15:45:52 -04:00
56cb2f3077
update external library version and md5sum
2022-06-28 13:44:41 -04:00
1817b12332
Merge branch 'develop' into amoeba
2022-06-24 17:01:46 -06:00
ad3387143a
add crosscompiling with MPI support to plugins package
2022-06-24 06:51:29 -04:00
6273e593a3
add "package" target to support building a windows installer with NSIS
2022-06-24 01:20:33 -04:00
db079cd620
must set thirdparty download URL variable for downloading MPICH4Win
2022-06-23 22:27:04 -04:00
deac9f05b1
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
8427697caf
Merge branch 'develop' into amoeba
2022-06-09 13:19:12 -06:00
b0d2cc3052
we can build a plugin instead
2022-06-04 19:23:32 -04:00
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
3beb071d38
make plugin compilation settings with MSVC consistent and more compile specific
2022-06-04 05:15:14 -04:00
f68247ad6a
add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers
2022-06-03 05:10:00 -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
