906d96c4df
Simpler installation
2021-07-05 19:14:59 +02:00
6773acac06
add qp2-dependencies
2021-07-05 18:15:26 +02:00
49fc21a9fa
configure
2021-07-05 16:53:34 +02:00
11f2bd400a
Simplified ocaml installation
2021-07-05 15:37:33 +02:00
b45339b791
Fixed libcap problem on Jewels
2021-04-16 16:36:35 +02:00
c923aba44a
Revert configure
2021-04-16 16:33:29 +02:00
886cfe6326
Update configure
2021-04-16 15:38:56 +02:00
d55acad33f
libcap without gperf
2021-03-03 14:22:37 +01:00
9cce1a98e7
bump ocaml version
2021-02-15 13:37:33 +01:00
Travis
b4fce4c594
Fixed gmp
2020-12-29 01:27:40 +01:00
f120fb8177
Irpf90 and EZIO as submodules
2020-12-06 21:27:28 +01:00
bae22bd940
Update irpf90
2020-12-06 17:03:10 +01:00
b14f9af26e
Added the GMP tar.gz to reduce pressure on GMP server.
2020-12-06 16:12:59 +01:00
c35212d111
EZFIO
2020-12-06 15:19:26 +01:00
835c1eb3ae
IRPF90 version
2020-12-05 17:03:57 +01:00
faa66ecb35
IRPF90 version
2020-12-05 17:03:04 +01:00
dd384764f0
Fixed configure -i all
2020-12-05 16:30:26 +01:00
46cc5048dc
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
2020-12-05 16:29:41 +01:00
951428837b
Update IRPF90 version
2020-12-05 16:29:36 +01:00
1673b20d1f
Error message
2020-12-04 11:03:51 +01:00
fce69d05f1
Basis sex -> Basis set
2020-08-26 10:19:40 +02:00
5683fff109
Update EZFIO
2020-08-03 22:08:29 +02:00
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
3cf55e2676
print_energy.irp.f
2020-02-26 15:58:14 +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
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
