TREX
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qmckl
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1,306 Commits 16 Branches 9 Tags 86 MiB
Commit Graph

114 Commits

Author SHA1 Message Date
Anthony Scemama f745899f3a Replaced iso_c_binding by qmckl_constants 2024-02-23 12:06:13 +01:00
Anthony Scemama 83dea2b773 Fix warnings with Cray ftn 2024-02-23 11:56:28 +01:00
Anthony Scemama 47c4ee7d01 Fixed parallel build with Fortran 2023-09-26 16:00:49 +02:00
Anthony Scemama 0d9af3c497 Cleaning Fortran 2023-09-22 16:41:43 +02:00
Anthony Scemama 50fa3aa754 Introduced qmckl_constants module 2023-09-22 09:33:54 +02:00
Anthony Scemama cbc8b9bd58 Fixes in Fortran interface 2023-09-11 17:05:41 +02:00
Anthony Scemama 53df240ca3 Fix typo 2023-06-14 11:44:00 +02:00
Anthony Scemama 78cf825219 Caching of tangled files for better behvior of make 2023-03-31 15:10:30 +02:00
Anthony Scemama da70f7a032 Fixed Fortran dependencies in parallel builds 2023-03-02 11:10:44 +01:00
Francois Coppens 7c57fe2b6f Added fucntion that generates private fortran interfaces to C functions. 2023-02-23 17:30:12 +01:00
Francois Coppens 216fcebf70 Added fucntion that generates private c headers. 2023-02-23 16:17:39 +01:00
Francois Coppens 60a2d2c986 Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode. 
Fix works on Linux and macOS.
 2023-02-23 15:03:33 +01:00
Harmen Stoppels 13f208165c
Use encoding in open 
Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
 2023-02-14 11:18:51 +01:00
Anthony Scemama 0c5c2bed41 Moved qmckl_f.F90 into include 2022-12-09 11:19:26 +01:00
Anthony Scemama 32366c2f19 Clean tangle 2022-12-08 18:34:32 +01:00
Anthony Scemama d6ddfda80a Added dependency to config.h in makefiles 2022-10-11 17:56:28 +02:00
Anthony Scemama 5c62bc1c71 Added --disable-doc to configure 2022-09-28 17:52:33 +02:00
Anthony Scemama 3f8ee854c4 Simplified VFC probes in Fortran 2022-09-28 11:35:15 +02:00
Anthony Scemama 60ef0dc7a6 Redesign walkers 2022-08-07 15:28:00 +02:00
q-posev 3cbe893a8a Final modifications in the Guix manifest 
Added SWIG input to make the dev build pass, otherwise the installation of the python_DATA files fails. This has to be fixed in the upstream build system!
 2022-07-28 13:00:25 +02:00
q-posev 26f8a1b906 Adapt htmlize installer for the case of existing git submodule 2022-07-28 12:02:18 +02:00
q-posev fe9050c29b Add manifests for Guix packages 2022-07-27 20:57:20 +02:00
q-posev b33d6e523d Replace python2 with general python 2022-07-27 19:48:24 +02:00
q-posev 85a0d48557 Drop the use of git command to get data files 2022-07-27 19:30:43 +02:00
Anthony Scemama e08456bd61 Introduced write_provider org functions 2022-07-09 13:11:20 +02:00
Anthony Scemama 5ecb1d6326 Faster AOs 2022-03-21 18:32:39 +01:00
Anthony Scemama 2ffcf25492 Out of source build 2022-02-17 23:40:44 +01:00
Anthony Scemama dcb392c0af Swap indices 1..5 with points in AOs/MOs 2022-02-11 16:07:25 +01:00
Anthony Scemama f7ce203db7 Fix makefiles 2022-01-08 16:04:04 +01:00
Anthony Scemama 1b24d12fbb Fixed install in Makefile 2022-01-07 14:22:23 +01:00
Anthony Scemama 53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
Anthony Scemama 5b6404db92 Cleaned AO file 2022-01-05 19:25:51 +01:00
Anthony Scemama 1be1a99529 Documentation of Aos 2022-01-05 15:56:25 +01:00
Evgeny Posenitskiy 12fc6533da
Fix TREXIO installation in the Verificarlo workflow (#55) 
* specify CC and FC at configure time

* use verificarlo-c instead of verificarlo-f

* install TREXIO in ci_install.sh script

* use GNU compiler instead of verificarlo ones to build TREXIO

* install BLAS and LAPACK due to the recent change in configure of QMCkl

* Fix QMCkl pre-build issue

* move TREXIO installation back to .yml file and downgrade to v.1.1.0

* formatting .yml
 2021-12-14 10:43:36 +01:00
Anthony Scemama e45325e25a Fixing tests 2021-11-25 15:48:53 +01:00
Anthony Scemama e505f991df Fixed generated.mk 2021-11-25 15:46:42 +01:00
Anthony Scemama 18a2af8025 Fix tests 2021-11-25 15:29:47 +01:00
Anthony Scemama 0c2ea40593 configure fixed in other directory 2021-11-17 17:41:21 +01:00
Anthony Scemama 970026c9a6 Removed QMCKL_DEVEL=1 in configure 2021-11-01 09:55:51 +01:00
Anthony Scemama cc4382997a Improved autoconf scripts 2021-10-28 17:58:15 +02:00
Anthony Scemama 08f13d29b4 Cleaning tangle 2021-10-14 21:39:08 +02:00
Anthony Scemama 4a3a169e03 Less verbose output when tangling 2021-10-14 19:53:00 +02:00
Anthony Scemama c4467abb28 Merge branch 'master' into trexio 2021-10-14 10:52:35 +02:00
Anthony Scemama 4e36bba278 Fixed distcheck with updated trexio 2021-10-14 10:50:51 +02:00
Anthony Scemama 6afb78429a Added new test 2021-10-13 10:10:09 +02:00
vijay ccd179397b
Merge branch 'master' into master 2021-10-11 10:07:59 +02:00
Anthony Scemama 71ad7abb7f Fixed #40 2021-10-06 10:35:43 +02:00
Anthony Scemama 6d19d416fa
Merge branch 'master' into master 2021-10-06 09:34:45 +02:00
vijay 61751c307f
Merge branch 'master' into ao_mo_vj 2021-09-15 11:21:21 +02:00
v1j4y eeaee39acd Removed RETURN blocks from lib to avoid dead code. 2021-09-14 12:05:10 +02:00