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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 03:53:37 +01:00
Commit Graph

395 Commits

Author SHA1 Message Date
e61cf32ea3 Force GCC for dependencies 2019-10-21 17:40:54 +02:00
c8530a5dc6 Fix IRPF90 Path 2019-10-21 14:33:10 +02:00
8732c21765 Fix IRPF90 Path 2019-10-21 14:32:17 +02:00
280ad99c79
Merge branch 'master' into bugfix 2019-10-21 14:14:45 +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
304c682a60
Biblio (#66) 2019-10-17 23:50:42 +02:00
4f332ee494
Fixed 6-31G and quickstart (#65)
* Fixed 6-31 basis sets

* Bug in quickstart
2019-10-01 10:38:29 +02:00
921edf36b1 Merge branch 'master' into bugfix 2019-10-01 09:46:21 +02:00
d91de1bc2b Bug in quickstart 2019-09-26 12:48:43 +02:00
9f6cedde85 Fixed 6-31 basis sets 2019-09-26 11:00:31 +02:00
2d61610022
Biblio (#64)
* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* 2 papers
2019-09-10 16:49:08 +02:00
618d4ca8b3
Merge pull request #63 from QuantumPackage/bugfix
Bugfix
2019-09-02 17:54:23 +02:00
6d9cb6ea05
Merge branch 'master' into bugfix 2019-09-02 17:25:53 +02:00
5efd47339a Checking number of electrons in MOs 2019-09-02 16:03:40 +02:00
2b0f3282f8
Biblio (#62)
* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois
2019-09-02 10:12:09 +02:00
b0ed52c0b0
Biblio (#61) 2019-08-28 13:05:54 +02:00
4a5806a642 Comments 2019-08-26 23:12:31 +02:00
dced248acd Fixing bug in qp_edit 2019-08-23 18:35:45 +02:00
cc2e58448e Fixed save_natorb 2019-08-23 15:52:10 +02:00
d1c0d179dc We always give max 10k dets in qp_edit. Read-only if more 2019-08-22 19:43:34 +02:00
00f7397a47 Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
6ee1e7b49e Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-08-21 17:18:03 +02:00
44a0c4a833 Merge branch 'master' into dev-lcpq 2019-08-21 16:31:15 +02:00
6148624fe7
Optimized qp_edit -n (#60) 2019-08-21 16:29:23 +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
3bd85aec2d Merge branch 'master' into dev-lcpq 2019-08-19 20:17:50 +02:00
f4f75509db
Biblio (#58)
* Update biblio

* Update paper

* Journal missing in research.bib
2019-08-19 20:16:33 +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
cd2b606daa
Biblio (#57)
* Update biblio

* Update paper
2019-08-19 18:57:43 +02:00
9fcdf9125b Merge branch 'bugfix' into dev-lcpq 2019-08-19 18:40:42 +02:00
02500848d8 Introduce NO_CACHE in configure for daily test 2019-08-19 17:56:00 +02:00
c09c7592e8 Merge branch 'master' into bugfix 2019-08-19 17:55:11 +02:00
fdcd8c3a8f Fixing opam installation 2019-08-19 17:44:40 +02:00
b65400c544
Update biblio (#55) 2019-08-19 13:14:01 +02:00
a8a43100a5 Exclude temp files in tar 2019-08-02 13:03:14 +02:00
2c0ad8ccc5 Reduced size of qp2.png 2019-08-02 12:41:24 +02:00
1e7f837d2f Router/dealer in qp_tunnel 2019-08-01 12:11:10 +02:00
0950d03f09 Improving scaling of pt2 with network 2019-07-31 20:56:00 +02:00
d0419b4f0a Fix configure 2019-07-31 16:25:23 +02:00
c34808d05c Merge branch 'dev' into dev-lcpq 2019-07-26 12:41:10 +02:00
e498c21268 Merge branch 'master' into dev 2019-07-26 12:40:59 +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
b483783c13 Changed native into SSE4.2 in gfortran.cfg 2019-07-24 13:22:40 +02:00
133a05c683 Merge branch 'dev' into dev-lcpq 2019-07-24 13:18:23 +02:00
2db0173057 Merge branch 'master' into dev 2019-07-24 13:17:04 +02:00
ff3e5b2ac1
Force opam installation with OCaml 4.7.1 2019-07-24 13:05:12 +02:00
2e86462070 Update README.md 2019-07-24 12:56:45 +02:00