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
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -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
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
1d7fa39bc2
don't print a message for each generated style/package header file
2020-10-12 17:10:38 -04:00
74e1d0f8cf
move Tools compilation script code from CMakeLists.txt to separate Tools.cmake file
2020-10-09 11:15:00 -04:00
acb5fd2ebf
Simplify GenerateBinaryHeader utility
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The function implementation was incomplete for handling the case
of multiple files. It would generate wrong C code in case more than
one files were specified. Since we don't have this use case, it's
safe to only leave the single input file implementation.
Closes issue #2294
2020-09-20 18:24:43 -04:00
51957a6219
fix merge conflict
2020-09-18 19:49:36 -04:00
e1397b9a88
Merge branch 'master' into collected-small-changes
2020-09-18 16:11:47 -04:00
3275419872
Allow Colvars to include headers from the LAMMPS source directory
2020-09-17 14:37:26 -04:00
706a898163
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-17 12:08:12 -04:00
e839fe0d30
Merge branch 'master' into collected-small-changes
2020-09-16 23:53:29 -04:00
b96512171c
set -DCOLVARS_LAMMPS when compiling colvars library
2020-09-16 23:52:06 -04:00
4e304177a1
Merge pull request #2356 from giacomofiorin/colvars-update
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Update Colvars to version 2020-07-07
2020-09-16 23:37:02 -04:00
85d36ad6c4
Condense export of debug macro
2020-09-16 17:28:28 -04:00
cb253b2b1a
Add HTML report option for Python
2020-09-11 14:03:13 -04:00
377163d940
Add target to generate Python coverage XML
2020-09-11 11:36:22 -04:00
d43cb34c70
Support debugging flag for Colvars via CMake
2020-09-09 18:19:29 -04:00
8fb13f4fd1
cmake: make doc more consistent
2020-09-08 09:43:21 -06:00
09b8b117fc
cmake: consistent usage of find variable
2020-09-08 09:35:45 -06:00
90c13b1b14
update build files for plumed 2.6.1 release
2020-09-04 11:44:39 -04:00
60b98f6b91
Require libzstd>=1.4 for Zstd dump styles
2020-09-01 13:52:56 -04:00
31bd76efa5
Merge remote-tracking branch 'origin/master' into zstd_support
2020-09-01 12:58:41 -04:00
3db1a6d690
Use PkgConfig to find Zstd
2020-09-01 11:14:36 -04:00
0925fc822d
Make Zstd support optional
2020-08-31 18:21:58 -04:00
