de28c9b19c
propagate new pace lib version tage and hash to lib/pace/Install.py
2022-09-27 15:27:43 -04:00
2e3fc4c054
Merge branch 'develop' into feature/pace-al
2022-09-25 16:01:48 -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
797a45232c
Merge branch 'fix-pair-dump-skip' into feature/pace-al
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# Conflicts:
# src/fix_pair.cpp
2022-09-15 11:07:24 +02:00
1abfec066c
update MDI library version to 1.4.11
2022-09-12 12:30:34 -04:00
1364033055
Merge pull request #3432 from benmenadue/develop
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Use primary context in CUDA GPU code.
2022-09-09 16:24:46 -04:00
d1fb2244e2
make downloaded version consistent
2022-09-09 15:21:42 -04:00
167abe9ce0
add preprocessor flags to select between the changed and the old code variant
2022-09-09 12:41:24 -04:00
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
0d2db984eb
Merge branch 'develop' into benmenadue/develop
2022-09-06 19:25:21 -04:00
294a1c2168
Use primary context in CUDA GPU code.
...
Since LAMMPS uses the low-level driver API of CUDA, it needs to ensure
that it is in the correct context when invoking such functions. At the
moment it creates and switches to its own context inside `UCL_Device::set`
but then assumes that the driver is still in that context for subsequent
calls into CUDA; if another part of the program uses a different context
(such as the CUDA runtime using the "primary" context) this will cause
failures inside LAMMPS.
This patch changes the context creation to instead use the primary
context for the requested device. While it's not perfect, in that it
still doesn't ensure that it's in the correct context before making
driver API calls, it at least allows it to work with libraries that use
the runtime API.
2022-09-06 09:28:51 +10:00
51a4819bfc
Fixed an illegal preprocessor issue.
2022-09-02 11:42:30 -04:00
70ad53f125
newest version of MDI
2022-08-30 09:56:22 -06:00
4e5604daef
Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
2022-08-30 16:07:10 +02:00
8d77c1daee
Merge remote-tracking branch 'origin/develop' into tip4p_cornercase
2022-08-25 17:58:17 +03:00
ab7ae9324f
update version of MDI library
2022-08-22 13:15:48 -06:00
baf3e614fb
Add comments for tip4p GPU kernels
2022-08-07 22:26:11 +03:00
691004509a
standarize use of static methods with MDI, also plugin args
2022-08-05 16:05:36 -06:00
ade64c586e
move to 1.4.2 version of MDI lib
2022-08-05 14:04:16 -06:00
b395d41eb6
fix index copy-n-paste error
2022-08-05 07:40:36 -04:00
fe0cbf1a68
enable to pass string constants
2022-08-05 07:22:11 -04:00
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
5fee276348
add some GNU Make magic(tm) to Makefile.hip to adapt itself to OpenMPI and MPICH
2022-07-28 07:03:58 -04:00
e7ffa7fae3
Add Makefile support for CHIP-SPV
2022-07-27 08:34:35 +00:00
e973a4b31c
workaround for CHIP-SPV different textrure func
2022-07-26 16:19:11 +00:00
b2cdc40919
Enable CHIP-SPV support
2022-07-26 16:00:43 +00:00
c8cc2b1b24
update to LAPACK version 3.10.1
2022-07-21 08:41:44 -04:00
bf65b4720f
add more BLAS/LAPACK functions to support LATTE package
2022-07-21 05:20:11 -04:00
0ac8dce7b4
strip off -pendantic-errors flag when compiling with nvcc_wrapper to fix error compiling ML-PACE
2022-07-18 14:01:32 -04:00
6e34856c77
Merge branch 'develop' into feature_pace-al
2022-07-09 15:14:20 -04:00
fc741e0df6
changed names of files, and added a lj12-5 function type.
2022-07-08 17:28:50 +09:00
dcf9082591
Makefile.lammps: add empty line
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Install.py: remove older versions
2022-07-07 23:35:58 +02:00
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
2bfbd6fba1
Update Kokkos library in LAMMPS to v3.6.1
2022-07-01 13:17:50 -06:00
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
373c719f4f
make compilation settings consistent with CMake
2022-06-28 15:22:54 -04:00
56cb2f3077
update external library version and md5sum
2022-06-28 13:44:41 -04:00
141d09ab9b
Merge branch 'develop' into fix-mdi-aimd-enhance
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# Conflicts:
# doc/src/fix_mdi_aimd.rst
2022-06-28 13:38:43 -04:00
80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
bd10d17be9
(WIP)
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lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
2022-06-23 16:55:56 +02:00
f4342ea7e4
use new version of MDI lib and include Python support
2022-06-21 15:03:22 -06:00
2028c68bec
remove unused imports
2022-06-14 10:45:05 -04:00
c53e53d701
must set suffix variable only when suffixflag is true
2022-06-13 17:47:20 -04:00
31f7798720
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
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ML_PACE package hybrid support and small updates
2022-06-02 19:27:53 -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
04586e634e
Remove trailing whitespace from Lepton per suggestion from @akohlmey
2022-06-02 11:52:39 -04:00
3a1423dc48
Update Colvars to 2022-05-24 and copy of Lepton library
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One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.
List of relevant PR.
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
https://github.com/Colvars/colvars/pull/482 (@HanatoK)
2022-06-02 11:24:04 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
