|
|
d63d918dc5
|
correct logic
|
2023-02-06 23:59:24 -05:00 |
|
|
|
f4974f1518
|
add download fallback handling
|
2023-02-06 23:59:15 -05:00 |
|
|
|
3d3bd0d7f2
|
Merge branch 'develop' into collected-small-fixes
|
2023-02-02 02:40:50 -05:00 |
|
|
|
b8b5e385b6
|
Merge pull request #3630 from akohlmey/download-fallback
Fallback URLs for downloading external libraries
|
2023-02-01 14:40:13 -05:00 |
|
|
|
6776c4215d
|
add support for building a static lammps-shell executable with Linux/MUSL
|
2023-01-31 22:24:02 -05:00 |
|
|
|
957f98ddb7
|
Merge branch 'develop' into collected-small-fixes
|
2023-01-31 20:42:05 -05:00 |
|
|
|
5d16bea899
|
implement download fallback URLs pointing to download.lammps.org for CMake
|
2023-01-31 16:35:06 -05:00 |
|
|
|
83b578f604
|
BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
extra update doc/src/pair_pace.rst
|
2023-01-31 21:08:32 +01:00 |
|
|
|
6bf5fc734e
|
revert MD5 hash to current value after GitHub reversed its change
|
2023-01-31 06:40:15 -05:00 |
|
|
|
0d8ba92b4d
|
update N2P2 library to version 2.2.0
|
2023-01-30 14:44:20 -05:00 |
|
|
|
b115229dd2
|
Fix QUIP compilation with Intel compilers.
|
2023-01-30 13:30:34 +01:00 |
|
|
|
30f459da92
|
Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
|
2023-01-26 13:57:42 -05:00 |
|
|
|
7e5e5c1b6f
|
Only added amoeba_convolution_gpu.* to the list of GPU source files when PKG_AMOEBA is on
|
2023-01-25 13:30:29 -06:00 |
|
|
|
8e9d0e7fca
|
Merge pull request #3610 from akohlmey/cmake-enable-pkg-deps
Auto-enable packages with CMake if needed
|
2023-01-25 13:26:36 -05:00 |
|
|
|
4c996eed3b
|
auto-enabling prerequisite packages with CMake
|
2023-01-24 23:22:55 -05:00 |
|
|
|
c744be7060
|
forcibly disable COMPRESS package is zlib is not found
|
2023-01-24 23:18:04 -05:00 |
|
|
|
6c63d7dcb9
|
single precision FFTs are now supported on the CPU
|
2023-01-24 22:54:47 -05:00 |
|
|
|
40c8fcb03a
|
disallow using single precision FFTs with AMOEBA package
|
2023-01-24 21:05:36 -05:00 |
|
|
|
64b5ad8966
|
Merge branch 'develop' into amoeba-gpu
|
2023-01-24 20:22:59 -05:00 |
|
|
|
0e1e8161ef
|
Developed MLIAP-KOKKOS version of the Unified model/descriptor
|
2023-01-23 18:01:26 +01:00 |
|
|
|
6f3c8fc48e
|
add CMake option to skip automatic download of large potential files
|
2023-01-21 11:21:02 -05:00 |
|
|
|
4d545b3539
|
remove Fortran library and the styles based on it from MESONT package
|
2023-01-20 18:29:54 -05:00 |
|
|
|
13d4344999
|
Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
|
2023-01-20 07:32:46 -07:00 |
|
|
|
3ae2805316
|
add option variable to CMake build to select GPU library debug
|
2023-01-19 07:06:29 -05:00 |
|
|
|
67574601ed
|
Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
|
2023-01-15 15:41:54 -06:00 |
|
|
|
212da7f109
|
Merge branch 'develop' into amoeba-gpu
|
2023-01-14 18:36:26 -06:00 |
|
|
|
00908fef17
|
gather Kokkos device/arch settings and print in summary
|
2023-01-11 18:14:58 -05:00 |
|
|
|
91cfe90aa3
|
add missing tracking of updated file lists from globbing in the LEPTON package
|
2023-01-11 01:09:54 -05:00 |
|
|
|
d4e2200c8c
|
restore building of simple bundled libraries
|
2023-01-06 22:18:50 -05:00 |
|
|
|
f1471725e9
|
allow to always build the C++-only parts of the MESONT package
|
2023-01-06 22:18:50 -05:00 |
|
|
|
3036f8d4c6
|
Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
|
2023-01-06 22:18:50 -05:00 |
|
|
|
fbbe66c8bd
|
Merge branch 'develop' into lepton-package
|
2023-01-06 17:53:23 -05:00 |
|
|
|
a218071b2b
|
Merge pull request #3574 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2023-01-06 16:24:19 -05:00 |
|
|
|
b2226f9c70
|
Merge pull request #3588 from srtee/electrode-intel
simplified intel suffix styles in ELECTRODE
|
2023-01-06 15:33:00 -05:00 |
|
|
|
f007eaf946
|
Merge branch 'develop' into collected-small-changes
|
2023-01-06 14:41:22 -05:00 |
|
|
|
9a8455f546
|
Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
|
2023-01-06 14:24:10 -05:00 |
|
|
|
3f496905d6
|
Merge branch 'develop' into lepton-package
|
2023-01-06 00:44:28 -05:00 |
|
|
|
01d9033e2d
|
Merge branch 'develop' into collected-small-changes
|
2023-01-05 23:36:45 -05:00 |
|
|
|
3bf527d070
|
Merge pull request #3579 from akohlmey/linalg-in-cpp
Convert linalg library from Fortran to C++
|
2023-01-05 21:16:06 -05:00 |
|
|
|
21d42336e2
|
massively simplify CMake code for using ML-IAP Python wrappers with KOKKOS
|
2023-01-03 20:53:14 -05:00 |
|
|
|
d9abc3fcc0
|
update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
|
2023-01-03 11:56:44 -05:00 |
|
|
|
e033cebcdd
|
update lammps-user-pace version and checksum
|
2023-01-03 14:30:04 +01:00 |
|
|
|
8610fc6d33
|
simplify intel versions of electrode fixes
|
2023-01-03 12:32:12 +10:00 |
|
|
|
8166eaebbd
|
report CMake version in config summary output
|
2022-12-29 23:28:23 -05:00 |
|
|
|
4552a2791d
|
add explicit dependency and link on linalg when used
|
2022-12-28 21:41:31 -05:00 |
|
|
|
6e60131f14
|
Windows portability changes
|
2022-12-28 20:53:53 -05:00 |
|
|
|
9d06a3b9a1
|
with linalg now being C++, a few more packages can be built natively on Windows
|
2022-12-28 17:18:33 -05:00 |
|
|
|
c9a3894d12
|
grammar
|
2022-12-28 17:11:18 -05:00 |
|
|
|
c5a87f75d6
|
convert linalg library from Fortran to C++
|
2022-12-28 13:18:38 -05:00 |
|
|
|
d47acfc0c4
|
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
|
2022-12-28 07:01:47 +01:00 |
|
