3fb7c6e48e
Merge branch 'dev' into features_spack
2020-03-18 11:46:46 +01:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
a4331ec6e4
Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
28578c0562
use zmq_f77_free.h
2020-03-05 08:51:39 +01:00
6ac5eb6da9
Work in progress
2020-03-03 15:49:45 +01:00
882a8fd100
Update configure
2020-02-27 11:47:30 +01:00
98b36f1185
configure
2020-02-27 10:34:04 +01:00
a712441069
Merge branch 'dev' into features_spack
2020-02-27 10:19:40 +01:00
3cf55e2676
print_energy.irp.f
2020-02-26 15:58:14 +01:00
78545fe7cd
Work in progress
2020-02-26 09:38:30 +01:00
fd55b57ed7
Rewrote configure
2020-02-25 12:07:47 +01:00
94bd90462e
Added spack submodule
2020-02-25 09:11:32 +01:00
e675192775
Separated opam packages and ocaml in configure
2020-02-20 21:05:52 +01:00
a05ee8f97a
Merge branch 'master' into features_spack
2020-02-20 20:56:36 +01:00
6676c9fa7b
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-02-20 20:53:20 +01:00
1e336c77c6
Fixed EZFIO installation
2020-02-20 19:41:30 +01:00
d7978912bd
Added the tgz of EZFIO for simplicity
2020-02-20 19:33:42 +01:00
20060d508c
Working on Spack packaging
2020-02-20 19:28:03 +01:00
2e1ed8ab79
Merge pull request #78 from QuantumPackage/master
...
Bugfix
2020-02-12 17:33:04 -06:00
978c0e5b3c
Fixed wrong path
2020-02-12 21:42:49 +01:00
6d10e4f0cc
Fix resultsFile Python2 download
2020-02-12 21:14:12 +01:00
4a58d5cc15
Updated configure
2020-02-12 21:12:19 +01:00
4572aa1661
Added qp_basis
2020-02-04 19:30:04 +01:00
ad8adda841
Documentation in configure
2020-02-04 19:04:36 +01:00
1191679173
Removed basis set files and added configure/install script
2020-02-04 18:33:41 +01:00
39be892bfe
Fixed sexplib version in configure
2020-01-07 09:25:00 +01:00
9a149e4cfb
Fixed selection weight on slaves
2019-11-19 18:59:34 +01:00
d00f55c28a
Update EZFIO
2019-10-27 23:48:25 +01:00
Emmanuel Giner LCT
4257399ca9
Compatibility with EZFIO v1.6.0
2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323
added general svd for new mo
2019-10-24 13:44:40 +02:00
e61cf32ea3
Force GCC for dependencies
2019-10-21 17:40:54 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
c8530a5dc6
Fix IRPF90 Path
2019-10-21 14:33:10 +02:00
9ef3e904de
Merge branch 'bugfix' of github.com:QuantumPackage/qp2 into bugfix
2019-10-21 14:13:32 +02:00
924d505d17
Use irpf90 v1.7.6
2019-10-21 14:11:47 +02:00
6ee1e7b49e
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-08-21 17:18:03 +02:00
3120017773
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
2019-08-21 14:56:25 +02:00
Thomas Applencourt
8b14e190a9
Fix spurious EOF
2019-08-20 01:12:05 +02:00
fcade8c8f7
Fixed installation issues with OPAM
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fixing opam installation
* Introduce NO_CACHE in configure for daily test
2019-08-19 20:11:39 +02:00
fdcd8c3a8f
Fixing opam installation
2019-08-19 17:44:40 +02:00
d0419b4f0a
Fix configure
2019-07-31 16:25:23 +02:00
faaba29eb7
Fix rm opam_installer.sh ( #53 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
2019-07-26 12:39:58 +02:00
dedd2b9087
Fixed rm opam_installer
2019-07-26 12:38:34 +02:00
2f89be4ee9
Fixing travis
2019-07-24 12:33:08 +02:00
0007455846
Fixing travis
2019-07-24 10:27:39 +02:00
be6c9b533e
Fixing travis
2019-07-24 09:36:51 +02:00
c405dc99d3
Fixing travis
2019-07-24 09:07:49 +02:00
a8dbea61d3
Fixed opam installation
2019-07-24 08:11:17 +02:00
9c028127a0
Updated configure
2019-06-05 17:48:19 +02:00
