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20423 Commits

Author SHA1 Message Date
Axel Kohlmeyer 1316e93eb2
Merge pull request #1870 from stanmoore1/kk_2.99 
Update Kokkos library to v3.0
 2020-03-30 13:35:48 -04:00
Axel Kohlmeyer 3806222e04
make configuations summary more consistent, recover defines 2020-03-30 10:25:04 -04:00
Christoph Junghans f30116311f cmake: add simpleC to CMakeLists.txt 2020-03-28 17:57:53 -06:00
Christoph Junghans fa2df0df0f cmake: clean up header install 2020-03-28 15:42:51 -06:00
Christoph Junghans b331b2db10 cmake: make incl. dir work under windows as well 2020-03-28 09:30:02 -06:00
Christoph Junghans 4aadb554a3 cmake: replace incl. dir hack by even better hack 2020-03-28 08:43:13 -06:00
Christoph Junghans b245872bae cmake: replace include dir hack by a different hack 2020-03-28 08:28:41 -06:00
Christoph Junghans fb9f31580c cmake: install mpi.h in mpi/ subdir 2020-03-28 08:08:26 -06:00
Christoph Junghans 635cca1e8d cmake: add info.h to install 2020-03-28 07:39:30 -06:00
Axel Kohlmeyer aa76ed0b0e
remove tab and trailing whitespace 2020-03-27 22:25:27 -04:00
Axel Kohlmeyer c4440be392
there are no more fortran sources in "simple" package libraries 2020-03-27 22:12:40 -04:00
Axel Kohlmeyer 2a7f690bf2
refactor error code handler to avoid possible string overflows and handle out of range argument 2020-03-27 21:09:20 -04:00
Axel Kohlmeyer d37e7a5025
fix whitespace issues 2020-03-27 21:08:43 -04:00
Axel Kohlmeyer 5a88db838d
Merge pull request #1946 from yafshar/kim-property 
Add new kim_property command
 2020-03-27 20:58:52 -04:00
Axel Kohlmeyer 6de66b1140
fix whitespace issues 2020-03-27 19:12:10 -04:00
Axel Kohlmeyer afc17b1d53
use american english spelling 2020-03-27 19:05:52 -04:00
Axel Kohlmeyer ad029f567f
Merge pull request #1965 from martok/meamc-docs 
MEAM/C: Improve documentation, error messages
 2020-03-27 18:54:07 -04:00
Sebastian Hütter 2d15071c9f Update Errors_messages.rst 2020-03-27 23:22:17 +01:00
Yaser Afshar 24ed8749d2 a kim-property command example 2020-03-27 17:17:04 -05:00
Axel Kohlmeyer 06a9fda7a4
Merge pull request #1966 from rbberger/library-interface-update 
Allow query of available styles from lib interface
 2020-03-27 17:54:46 -04:00
Christoph Junghans 89eb5fc65a cmake: fix build for shared libs 2020-03-27 15:35:05 -06:00
Richard Berger c49310721c Hide secret styles 2020-03-27 17:23:09 -04:00
Christoph Junghans 055764c20a cmake: install exceptions.h as well 2020-03-27 15:20:10 -06:00
Stan Moore 686a2c7a43 Support host execution 2020-03-27 15:19:40 -06:00
Christoph Junghans 16ac65e8cf cmake: make mpi public again 2020-03-27 15:01:51 -06:00
Richard Berger 3b1244831e Add Python::has_minimum_version 2020-03-27 16:28:43 -04:00
Christoph Junghans 6f8915e0a5 cmake: updated COUPLE/simple cmake 2020-03-27 13:55:34 -06:00
Stan Moore 1861c0f8ec Fix deprecated Kokkos code issue 2020-03-27 12:20:13 -06:00
Stan Moore e809bf6566 Fix merge issue 2020-03-27 11:08:20 -06:00
Stan Moore f7cfaec57d Fix team_size issue in comm_kokkos 2020-03-27 10:18:33 -06:00
Richard Berger 758c812306 Allow query of available styles from lib interface 
Adds the following new library functions:
- lammps_has_style()
- lammps_style_count()
- lammps_stlye_name()

The Info class now also has the following member functions:

- Info::has_style()
- Info::get_available_styles()
 2020-03-26 22:45:18 -04:00
Stan Moore 6b6dd07414 Fix runtime issues with pair_exp6_rx_kokkos 2020-03-26 17:12:08 -06:00
Stan Moore 7a5f73137a Fix runtime issues with Kokkos vatom 2020-03-26 16:21:06 -06:00
Stan Moore b54697efb8 Fix runtime issue in atom_vec_sphere_kokko 2020-03-26 15:56:58 -06:00
Stan Moore 5c0f027464 Fix team_size issue in comm_kokkos 2020-03-26 15:32:45 -06:00
Stan Moore f6a107c448 Fix team_size issues in pair_snap_kokkos 2020-03-26 15:29:01 -06:00
Christoph Junghans e88e8bdabe cmake: improve install of support libs 2020-03-26 15:00:46 -06:00
Sebastian Hütter 8456f3f2ec MEAM/C: refactor file reading with MPI, scope locals accordingly 2020-03-26 17:20:23 +01:00
Sebastian Hütter 9e0e046eb2 MEAM/C: improve error messages and documentation 2020-03-26 17:20:23 +01:00
Christoph Junghans e601fa4e8d cmake: add example CMakeLists.txt for xamples/COUPLE/simple 2020-03-26 08:42:00 -06:00
Christoph Junghans 897f5b19be cmake: improve exported target a bit 2020-03-26 08:41:05 -06:00
Christoph Junghans 73b8c5ec6b USER-PLUMED.cmake: fix fftw3 linkage 2020-03-25 19:46:10 -06:00
Christoph Junghans a08cf6d609 cmake: mpi_stubs needs to be public 2020-03-25 19:41:34 -06:00
Christoph Junghans b60acaa657 MESSAGE.cmake: fix up 2020-03-25 19:19:00 -06:00
Christoph Junghans 01a51d655c cmake: move kokkos to external project (part I) 2020-03-25 19:11:49 -06:00
Christoph Junghans af6849f783 cmake: fix up MESSAGE.cmake 2020-03-25 18:10:52 -06:00
Christoph Junghans 761de9b13c cmake: add more libs to export target 2020-03-25 18:05:36 -06:00
Christoph Junghans cad6332065 cmake: add gpu to export target 2020-03-25 18:01:01 -06:00
Christoph Junghans ad731869d7 cmake: fix atc compile 2020-03-25 16:18:19 -06:00
Stan Moore 36b826348b Fix compile issues with Kokkos 2020-03-25 16:12:37 -06:00