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137 Commits

Author SHA1 Message Date
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Giacomo Fiorin de6d1efe7a Remove now unneeded check for C++ standard in Lepton CMake build 2020-03-12 10:33:48 -04:00
Axel Kohlmeyer a972850b39
require CMake version 3.10. remove tests for older versions. 2020-03-04 14:28:33 -05:00
Axel Kohlmeyer 5a8eaed13b
Update handling of USER-QMMM package in CMake scripts. minor cosmetic changes 2020-02-20 14:39:53 +01:00
Axel Kohlmeyer 4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check 2020-02-13 16:03:58 +01:00
Axel Kohlmeyer 795f2fd894
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code 2020-01-27 11:00:57 -05:00
Axel Kohlmeyer 53554fdb84
add -DFFT_CUFFT for KOKKOS only when KISSFFT is not selected 2020-01-22 16:56:12 -05:00
Axel Kohlmeyer 15603e0ff7
add documentation for including cufft with KOKKOS+CUDA (for conventional build, CMake is automatic) 2020-01-12 21:46:02 -05:00
Axel Kohlmeyer 3784df23f0
use FFT_FFTW_THREADS consistently, add CUFFT to CMake, minor improvements 2020-01-12 21:32:07 -05:00
Axel Kohlmeyer 7cb36d1705
Merge branch 'master' into fft 2020-01-12 20:22:15 -05:00
jotelha 46584d4520
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:26:01 +01:00
jotelha 24ef36dd4d
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:25:54 +01:00
jotelha 3f24144abd
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:24 +01:00
jotelha 0c7d6a01e8
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:08 +01:00
jotelha 4e7bcee8e3
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:24:34 +01:00
Johannes Hörmann c8a53d560a Find parallel NetCDF with cmake for USER-NETCDF 
Conflicts:
	cmake/presets/forhlr2-gnu.cmake
 2019-12-20 17:59:05 +01:00
Stan Moore c169e88268 Update from master 2019-12-13 16:42:05 -07:00
Richard Berger 1f9f85e798 Mark LMP_NO_SSL_CHECK and LMP_DEBUG_CURL as advanced options 2019-12-12 14:17:32 -05:00
Yaser Afshar b0d0037f50 Certificate Verification 
if SSL report an error ("certificate verify failed") during the
handshake and thus refuses further communication with that server,
you can specify your own CA cert path by setting the environment
variable CURL_CA_BUNDLE to the path of your choice.
 2019-12-12 12:57:34 -06:00
Richard Berger 19b265f845 Update CMake-based doc build 2019-11-16 23:57:12 -05:00
Axel Kohlmeyer 6767fa5604
update supported plumed library to version 2.5.3 2019-10-20 16:27:32 -04:00
Axel Kohlmeyer f4fcd2a911
flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG 2019-10-19 09:50:07 -04:00
Axel Kohlmeyer 108b9a0a36
USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10. 2019-10-17 06:33:13 -04:00
Giacomo Fiorin 2c9ae7ab4b Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT 2019-10-16 08:35:37 -04:00
Giacomo Fiorin b6a6638f49 Add CMake recipe for USER-COLVARS, test C++11 before including Lepton 2019-10-14 16:05:45 -04:00
Axel Kohlmeyer 766b8c58d8
Merge branch 'master' into fft 2019-10-08 16:51:11 +02:00
Axel Kohlmeyer 178ca78dd9 add TODO comment for experimental and thus currently undocumented CMake option 2019-10-07 18:57:28 +02:00
Christoph Junghans 3f0d1cb270 cmake: LMP_KOKKOS define is always needed 2019-09-24 13:15:48 -06:00
Christoph Junghans d7a8792916 cmake: allow to build against an external libkokkos 2019-09-19 14:26:07 -06:00
Axel Kohlmeyer d62ef0df82
add omitted cmake entries for recent KOKKOS package changes 2019-09-13 12:26:07 -04:00
Axel Kohlmeyer 11cb542211
add omitted cmake entries for recent KOKKOS package changes 2019-09-12 15:59:37 -04:00
Axel Kohlmeyer cd57708e85
Merge branch 'master' into fft 2019-09-12 15:51:02 -04:00
Axel Kohlmeyer 92c77a2b37
Merge pull request #1634 from junghans/kim-api-version 
cmake: add version check for kim-api
 2019-09-05 13:59:46 -04:00
Richard Berger 364ccf6361 Fix typo 2019-09-04 16:26:03 -04:00
Richard Berger 09937c9941 Add missing npair style for KOKKOS when using CMake 2019-08-22 18:36:36 -04:00
Ryan S. Elliott 5cee51204c Adjust warnings for default kim download behavior settings 2019-08-17 12:04:00 -05:00
Ryan S. Elliott 3a4e6c0dfd Revert "Update FindKIM-API.cmake" 
This reverts commit 2f531d0dab.
 2019-08-17 11:40:13 -05:00
Christoph Junghans 2f531d0dab
Update FindKIM-API.cmake 2019-08-16 12:05:20 -06:00
Christoph Junghans 379fa22147 FindKIM-API.cmake: address Ryan's comments 2019-08-16 10:30:09 -06:00
Ryan S. Elliott 42711245a2 bump kim-api to 2.1.3 2019-08-16 10:08:23 -06:00
Christoph Junghans cd77f71e99 cmake: add version check for kim-api 2019-08-15 12:56:15 -06:00
Axel Kohlmeyer 5c25355b9b
update comments 2019-08-02 12:18:10 -04:00
Axel Kohlmeyer 6a65deeb65
make support for threaded FFTW3 consistent and incorporate it into CMake 
This now also includes threaded FFTW3 for regular FFTs, not only KOKKOS.
 2019-08-02 12:14:32 -04:00
Axel Kohlmeyer 8b134cb0c9
refactor FFT handling in CMake module for KSPACE. 
This also improves the FFT info output in the PPPM styles

# Conflicts:
#	cmake/Modules/Packages/KSPACE.cmake
 2019-08-02 12:14:27 -04:00
Axel Kohlmeyer 5b4b418289
use check_language() instead of enable_language() to get fortran compiler name 2019-08-01 18:24:14 -04:00
Axel Kohlmeyer f9e34825f0
workaround for xcode oddity with compiling voro++ 2019-08-01 16:42:52 -04:00
Axel Kohlmeyer 528ec75f88
special case for MacOSX not needed 2019-07-30 16:38:40 -04:00
Axel Kohlmeyer f5bf86b32d
more improvements to CMake build for USER-PLUMED on MacOSX 
default to shared linkage on MacOSX to avoid linker issues from
configure/cmake library detection differences

link/depend on GSL and LAPACK explicitly only for static linkage
 2019-07-30 16:27:00 -04:00
Axel Kohlmeyer 2d93a713e2
Merge branch 'master' into collected-small-changes 2019-07-30 14:14:11 -04:00
Stan Moore 9a43a6824c Fix issues 2019-07-30 09:25:24 -06:00