795f2fd894
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
2020-01-27 11:00:57 -05:00
f14b200b6a
correct KOKKOS FFT output for CMake summary one more time
2020-01-23 00:27:00 -05:00
c126df4f79
update KOKKOS FFT status message in CMake summary
2020-01-22 17:08:58 -05:00
53554fdb84
add -DFFT_CUFFT for KOKKOS only when KISSFFT is not selected
2020-01-22 16:56:12 -05:00
9a27aa4e9e
Merge branch 'master' into fft
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# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
2020-01-22 15:21:08 -05:00
392b32ef6f
cmake: fix warning about chain.x
2020-01-14 14:26:28 -07:00
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
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
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
7358a3ce06
mirror changes to conventional build to forcibly enable c++11 for intel compilers
2019-10-18 18:34:39 -04:00
108b9a0a36
USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10.
2019-10-17 06:33:13 -04:00
9a4f208e4e
need to enable C compilation to detect BLAS/LAPACK on CMake 2.8.12
2019-10-17 06:32:35 -04:00
68adc56e93
Merge branch 'master' into fix-compiler-warnings
2019-10-17 06:03:59 -04:00
e4c77f047f
document COLVARS_LEPTON flag to CMake configuration
2019-10-16 16:19:12 -04:00
437c0e59f2
Merge pull request #1724 from lammps/lepton-cxx11-handling
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Upgrade Lepton library, handle its C++11 requirement
2019-10-16 21:11:00 +02:00
2c9ae7ab4b
Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
2019-10-16 08:35:37 -04:00
4aa47386ea
make handling of (temporary) C++11 check disabling define behave consistent across CMake versions
2019-10-15 18:42:59 -04:00
9a3824bfc1
add SNAP to "most" preset, since it seems to be used more frequently these days
2019-10-15 16:55:10 +02:00
b6a6638f49
Add CMake recipe for USER-COLVARS, test C++11 before including Lepton
2019-10-14 16:05:45 -04:00
28c9255f99
don't include USER-PLUMED in "most" preset
2019-10-14 08:02:59 -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
c37a64fd4f
Merge branch 'master' into fft
2019-09-25 15:56:49 -04:00
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
2ea11b3195
implement test for C++11 and document it
2019-09-18 15:50:26 -04:00
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
