4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check
2020-02-13 16:03:58 +01:00
795f2fd894
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
2020-01-27 11:00:57 -05:00
53554fdb84
add -DFFT_CUFFT for KOKKOS only when KISSFFT is not selected
2020-01-22 16:56:12 -05:00
15603e0ff7
add documentation for including cufft with KOKKOS+CUDA (for conventional build, CMake is automatic)
2020-01-12 21:46:02 -05:00
3784df23f0
use FFT_FFTW_THREADS consistently, add CUFFT to CMake, minor improvements
2020-01-12 21:32:07 -05:00
7cb36d1705
Merge branch 'master' into fft
2020-01-12 20:22:15 -05:00
46584d4520
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2020-01-07 13:26:01 +01:00
24ef36dd4d
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2020-01-07 13:25:54 +01:00
3f24144abd
Update cmake/Modules/FindPNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:25:24 +01:00
0c7d6a01e8
Update cmake/Modules/FindNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:25:08 +01:00
4e7bcee8e3
Update cmake/Modules/FindNetCDF.cmake
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Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com >
2019-12-22 13:24:34 +01:00
c8a53d560a
Find parallel NetCDF with cmake for USER-NETCDF
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Conflicts:
cmake/presets/forhlr2-gnu.cmake
2019-12-20 17:59:05 +01:00
c169e88268
Update from master
2019-12-13 16:42:05 -07:00
1f9f85e798
Mark LMP_NO_SSL_CHECK and LMP_DEBUG_CURL as advanced options
2019-12-12 14:17:32 -05:00
b0d0037f50
Certificate Verification
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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
19b265f845
Update CMake-based doc build
2019-11-16 23:57:12 -05:00
6767fa5604
update supported plumed library to version 2.5.3
2019-10-20 16:27:32 -04:00
f4fcd2a911
flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG
2019-10-19 09:50:07 -04:00
108b9a0a36
USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10.
2019-10-17 06:33:13 -04:00
2c9ae7ab4b
Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
2019-10-16 08:35:37 -04:00
b6a6638f49
Add CMake recipe for USER-COLVARS, test C++11 before including Lepton
2019-10-14 16:05:45 -04:00
766b8c58d8
Merge branch 'master' into fft
2019-10-08 16:51:11 +02:00
178ca78dd9
add TODO comment for experimental and thus currently undocumented CMake option
2019-10-07 18:57:28 +02:00
3f0d1cb270
cmake: LMP_KOKKOS define is always needed
2019-09-24 13:15:48 -06:00
d7a8792916
cmake: allow to build against an external libkokkos
2019-09-19 14:26:07 -06:00
d62ef0df82
add omitted cmake entries for recent KOKKOS package changes
2019-09-13 12:26:07 -04:00
11cb542211
add omitted cmake entries for recent KOKKOS package changes
2019-09-12 15:59:37 -04:00
cd57708e85
Merge branch 'master' into fft
2019-09-12 15:51:02 -04:00
92c77a2b37
Merge pull request #1634 from junghans/kim-api-version
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cmake: add version check for kim-api
2019-09-05 13:59:46 -04:00
364ccf6361
Fix typo
2019-09-04 16:26:03 -04:00
09937c9941
Add missing npair style for KOKKOS when using CMake
2019-08-22 18:36:36 -04:00
5cee51204c
Adjust warnings for default kim download behavior settings
2019-08-17 12:04:00 -05:00
3a4e6c0dfd
Revert "Update FindKIM-API.cmake"
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This reverts commit 2f531d0dab
2019-08-17 11:40:13 -05:00
2f531d0dab
Update FindKIM-API.cmake
2019-08-16 12:05:20 -06:00
379fa22147
FindKIM-API.cmake: address Ryan's comments
2019-08-16 10:30:09 -06:00
42711245a2
bump kim-api to 2.1.3
2019-08-16 10:08:23 -06:00
cd77f71e99
cmake: add version check for kim-api
2019-08-15 12:56:15 -06:00
5c25355b9b
update comments
2019-08-02 12:18:10 -04:00
6a65deeb65
make support for threaded FFTW3 consistent and incorporate it into CMake
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This now also includes threaded FFTW3 for regular FFTs, not only KOKKOS.
2019-08-02 12:14:32 -04:00
8b134cb0c9
refactor FFT handling in CMake module for KSPACE.
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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
5b4b418289
use check_language() instead of enable_language() to get fortran compiler name
2019-08-01 18:24:14 -04:00
f9e34825f0
workaround for xcode oddity with compiling voro++
2019-08-01 16:42:52 -04:00
528ec75f88
special case for MacOSX not needed
2019-07-30 16:38:40 -04:00
f5bf86b32d
more improvements to CMake build for USER-PLUMED on MacOSX
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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
2d93a713e2
Merge branch 'master' into collected-small-changes
2019-07-30 14:14:11 -04:00
9a43a6824c
Fix issues
2019-07-30 09:25:24 -06:00
7ab7691c51
update PLUMED support to version 2.5.2
2019-07-30 05:57:57 -04:00
c9f3f99ee8
Update to kim-api-2.1.2
2019-07-29 21:48:12 -05:00
4874fcc32a
Merge branch 'master' into fft
2019-07-29 14:05:46 -06:00
010cb0edf3
Add warning to cmake if PKG_KIM=ON but DOWNLOAD_KIM not set & KIM is not found
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This can be a scenario where the user has KIM installed but does not have the
environment setup correctly to be found. The config. step should provide some
warning of this. Otherwise, it is easy to miss the fact that KIM is being
downloaded and built.
2019-07-26 11:10:54 -05:00
