858bdbf7f4
Cleaned qmckl_dgemm integration
2022-09-22 16:43:57 +02:00
8c388a93b7
Improve configure
2022-09-22 13:56:52 +02:00
eba2873316
Clean configure file
2022-09-22 13:37:29 +02:00
v1j4y
e0513e6d4a
Configure script for qmckl_dgemm.
2022-08-09 16:01:26 +02:00
a2b4e515e8
Bump version to 0.3.1
2022-08-07 16:01:03 +02:00
9ec3d19777
Add AddressSanitizer to the debug configure
2022-07-11 10:20:50 +02:00
49e535feb9
Moved python in Makefile.am
2022-06-29 10:34:26 +02:00
e00e034497
Merge branch 'master' into add-python-api
2022-05-20 19:19:42 +02:00
d1e88ad475
Fixed efence compilation
2022-05-06 11:29:46 +02:00
0ea5405004
Add SWIG and pyqmckl ingredients for Autotools
2022-05-03 16:48:27 +02:00
Aurelien Delval
69009900f7
Revert cuBLAS to old config
2022-04-08 11:37:37 +02:00
Aurelien Delval
ad531dddf9
Configure cuBLAS with --enable-gpu and clean code
2022-04-08 11:11:15 +02:00
07cc64bb31
Changed enable-cublas into with-cublas
2022-04-08 10:32:38 +02:00
47d63aa9d3
Fix cublas
2022-04-07 17:02:36 +02:00
6c7634038f
Improve configure
2022-04-06 13:48:37 +02:00
0d5d14b8e4
Fix openacc
2022-04-06 11:51:36 +02:00
2323
72fad819bf
Fix flags
2022-04-06 10:03:56 +02:00
2323
f02e761b79
Fixed configure.ac for GPUs
2022-04-05 19:31:11 +02:00
2323
08f01ece89
Fix configure
2022-04-05 17:57:56 +02:00
0489831e18
Simplified configure
2022-04-05 17:06:29 +02:00
Aurélien Delval
0e43d33a1d
Merge branch 'gpu' into master
2022-04-05 11:39:16 +02:00
hoffer
508b294190
Fix flag for nvc and nvfortran
2022-04-05 10:07:25 +02:00
hoffer
31a05c47e2
Add flags for nvc and nvfortran to support offload
2022-04-04 12:41:00 +02:00
bac1eb33f0
Fixed configure for Nvidian compilers
2022-04-04 12:11:26 +02:00
Aurélien Delval
1173bb2586
Update configure.ac with cuBLAS support
...
(forgotten in last commit)
2022-04-01 17:56:27 +02:00
Aurelien Delval
99306473a4
Start OpenACC implementation in Jastro, including compute_dtmp_c
2022-03-30 09:01:32 +02:00
Aurelien Delval
383c6ac78a
Add OFFLOAD_FLAGS, OFFLOAD_CFLAGS and OFFLOAD_FCFLAGS vars to configure
2022-03-28 07:58:01 +02:00
Aurélien Delval
79d4cf130b
Add detection of configure arguments to enable GPU offloading
...
As of now, only OpenMP offload will be implemented as a test.
2022-03-24 10:06:25 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
9eef4e8c12
Compiling options with gcc
2022-02-25 16:39:44 +01:00
d919c53c42
Fix bug in HPC AOs
2022-02-19 19:24:18 +01:00
45e7eab963
Fixing MacOS CI
2022-02-17 16:08:22 +01:00
39bc0fb2e8
Fixing MacOS CI
2022-02-17 15:49:41 +01:00
e90e9a531c
Added HPC version of polynomials
2022-02-16 15:14:41 +01:00
1c681d4d7e
Rewrote AOs HPC in C
2022-02-16 00:21:37 +01:00
d83dad53cf
OpenMP in HPC version
2022-02-15 16:42:47 +01:00
c8a452dc55
Added --with-icc and --with-ifort to configure
2022-02-15 11:10:07 +01:00
dcb392c0af
Swap indices 1..5 with points in AOs/MOs
2022-02-11 16:07:25 +01:00
Evgeny Posenitskiy
eb34535d22
Test QMCkl with the latest TREXIO + MacOS CI ( #58 )
...
* FIX: update the metadata group of the TREXIO file
This change is required to make `test_qmckl_trexio` pass with the recent additions to the TREXIO (see `unsafe` attribute of the metadata group).
* Install the latest TREXIO in GH actions
* Enable CI test on MacOS
* Fix TREXIO installation on MacOS
* Update TREXIO pkg-config path
* Change PKG_CONFIG_PATH
* Fix F77 issue of autoconf
* Disable useless F77 check
2022-02-01 14:21:29 +01:00
c4635e9296
Added qmckl_point
2022-01-20 01:50:54 +01:00
vijay
bb83aa96f4
Bug Fix : Adjugate4 ( #56 )
...
* Added chameleon support.
* Fixed bug in adjugate4.
* Better call to adjugate function.
* Removed debug print.
2022-01-12 19:20:18 +01:00
1b24d12fbb
Fixed install in Makefile
2022-01-07 14:22:23 +01:00
ff25969349
Added Lapack for general determinants
2021-12-12 20:02:43 +01:00
0c2ea40593
configure fixed in other directory
2021-11-17 17:41:21 +01:00
65495eb896
Improve configure
2021-11-09 18:59:46 +01:00
4a63473eab
Automatic maintainer mode
2021-11-01 10:43:08 +01:00
970026c9a6
Removed QMCKL_DEVEL=1 in configure
2021-11-01 09:55:51 +01:00
cc4382997a
Improved autoconf scripts
2021-10-28 17:58:15 +02:00
c4467abb28
Merge branch 'master' into trexio
2021-10-14 10:52:35 +02:00
4e36bba278
Fixed distcheck with updated trexio
2021-10-14 10:50:51 +02:00
