6dfa138037
Update Kokkos version in CMake
2021-01-22 21:08:15 -07:00
14aac4d348
Merge branch 'master' of github.com:lammps/lammps into kk_update_3.3.0
2021-01-22 21:01:58 -07:00
4758e43a2e
add support for setting -DLMP_GPU when the GPU package is installed
2021-01-11 10:18:09 -05:00
e5d2ca99d8
Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.3.0
2021-01-08 11:11:22 -07:00
f2bdd4654e
Update from master
2021-01-06 08:15:37 -07:00
fec52f6a48
make CMake script formatting more consistent
2020-12-29 10:40:39 -05:00
427d037747
Merge pull request #2508 from athomps/mliappy3
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Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
78a20a988e
add support for plumed version 2.7.0 and make it default
2020-12-23 14:23:39 -05:00
e25e32c14e
enabling KOKKOS requires raising the required C++ standard to C++14
2020-12-23 10:43:55 -05:00
0c54f07e71
Update CMake Kokkos version
2020-12-22 09:06:05 -07:00
4c1f449350
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
bcb89a1d90
Honor DESTDIR for packaging
2020-12-17 12:13:06 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
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Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -05:00
47d18c9f90
Add KIM_EXTRA_UNITTESTS option
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Add KIM_EXTRA_UNITTESTS option which defaults to OFF
and can be enabled on request to add a corresponding
pre-processor define to do extra tests.
2020-12-15 15:48:49 -06:00
aca2eefce5
Transform LAMMPS Python module into package
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- Moves lammps.py into its own package
- Imports entire module in __init__.py
- Changes both how legacy and CMake build systems install
- Added traditional setup.py for Python-only installation
Note: the CMake install target runs setup.py build and install
in a way that produces files in CMAKE_BINARY_DIR/python instead
of python/build. This is to maintain out-of-source compilation
support.
2020-12-15 15:11:21 -05:00
65dc5c0351
work around PGI compiler issues
2020-12-15 14:32:18 -05:00
f7dc7e3f3f
add preset for use with PGI compilers (tested with version 20.11)
2020-12-15 14:31:40 -05:00
7f29c56c8f
update for kim-api-2.2.1
2020-12-14 00:03:59 -06:00
cc222791a5
use variables to infer filenames from original .pyx source
2020-12-09 10:47:06 -05:00
ddcd5a3c2e
small CMake tweaks and cleanups
2020-12-09 10:28:12 -05:00
c4ee2f2e42
don't need Python interpreter for compiling the PYTHON package
2020-12-08 00:28:16 -05:00
5b6b327a5d
fix CMake errors
2020-12-08 00:04:54 -05:00
280c19cf32
rename CMake configuation variable to MLIAP_ENABLE_PYTHON to be more consistent with other packages
2020-12-07 17:46:54 -05:00
3f5a896aab
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
3c34bdfded
Updated the build files
2020-12-03 19:04:53 -07:00
664ed0f850
Merge remote-tracking branch 'origin/mliappy2' into mliappy3
2020-12-03 17:37:26 -07:00
369197fd5e
Update KOKKOS.cmake
2020-11-30 10:55:40 -07:00
35f2c9bdf2
Several improvements to capabilities and build.
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- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
2020-11-26 12:40:28 -07:00
c247a4f709
More adjustments
2020-11-24 21:06:27 -06:00
8faee10da5
Hack to work with preinstalled kim-api-2.1.3
2020-11-24 20:37:17 -06:00
c3e012c70c
KIM.cmake changes to support 2.1.3 kim-api too
2020-11-23 16:53:25 -06:00
0f3b0eabd3
Adjust KIM.cmake to continue to work with kim-api < 2.2.0
2020-11-23 16:42:58 -06:00
7ec7430c6e
Update KIM.cmake for kim-api-2.2.0
2020-11-19 13:29:16 -06:00
552dc7fba9
whitespace
2020-11-10 18:05:06 -05:00
2f3cbfed13
add CMake code to download and compile libyaml if not found locally
2020-11-10 17:58:26 -05:00
7c1634e57f
Squashed commit for MLIAPPY package
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Includes CMAKE install, doc updates, example files.
2020-11-06 13:12:59 -07:00
9a3f935c9b
do not include polyfill.js anymore
2020-10-27 20:17:59 -04:00
6af2da7603
Correct path for icons and .desktop file
2020-10-26 23:56:55 -04:00
4475a095ce
Merge pull request #2453 from rbberger/cmake_gitversion_fix
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Enable gathering of git info with git v1.8.3.1
2020-10-26 18:45:52 -04:00
f7d9cf813f
Enable gathering of git info with git v1.8.3.1
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The -C flag wasn't supported back then. The workaround is to change the
working directory via CMake. This issue was detected while building on
CentOS 7.
2020-10-26 17:26:46 -04:00
c51d2a286a
call resource compiler to include icon files into LAMMPS shell on Windows
2020-10-23 20:06:21 -04:00
8854e7b8de
Add desktop integration for LAMMPS shell
2020-10-23 00:20:15 -04:00
1b358603c2
simplify
2020-10-20 18:52:53 -04:00
7297ed3115
apply stack-protector fix required by newer versions of MinGW, e.g. on Fedora 33
2020-10-19 21:59:27 -04:00
eab5d68a09
move SWIG support to tools/swig folder
2020-10-18 08:19:20 -04:00
fcbbc51a33
add minimally tested swig wrapper for Lua, Perl5, Python, and Tcl
2020-10-17 23:51:36 -04:00
234f27514f
avoid CMake failure when reporting packages without any of them enabled
2020-10-14 14:59:24 -04:00
00e1edfae9
add a preset for selecting gcc compilers (for cases where they are not the default)
2020-10-14 04:51:34 -04:00
