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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 01:13:38 +01:00
Commit Graph

10 Commits

Author SHA1 Message Date
46e3faed3c allow no basis set
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-05-10 15:05:18 +02:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
d3699eed5a Fix for LIB 2021-05-05 17:56:46 +02:00
dabd9ee96f Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2020-11-20 09:31:25 +01:00
Thomas Applencourt
a6e70c1c5f
Fix space in size for EZFIO.cfg 2020-10-15 11:01:58 -05:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +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
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00