LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
2,143 Commits 30 Branches 18 Tags 80 MiB
54d836f029
Commit Graph

33 Commits

Author SHA1 Message Date
Anthony Scemama
92a3ecae45 Fix propagation of error codes in qp command 2024-03-05 15:39:57 +01:00
Anthony Scemama
aa9ad710a9 add lib64 to library_path 2023-10-19 17:42:27 +02:00
Anthony Scemama
0aed20f53a Fixed previous commit 2023-07-12 12:04:42 +02:00
Anthony Scemama
3c89e9d88d Fixed qp set_file 2023-07-12 11:50:34 +02:00
Anthony Scemama
3aae1dbf77 fix completion in qp set_file 2023-05-12 16:07:09 +02:00
ydamour
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
Anthony Scemama
5f817af805 Fix compilation with OCaml 4220e2cb9b
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-02-06 13:55:46 +01:00
Anthony Scemama
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Emmanuel Giner
ad420470ac
Merge pull request #173 from QuantumPackage/dev 
Dev
 2021-09-22 16:37:50 +02:00
Emmanuel Giner
2541f1c38f Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-07-22 23:29:53 +02:00
Emmanuel Giner
4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Anthony Scemama
8aa28ba22a Added CFLAGS 2021-07-07 17:08:48 +02:00
Anthony Scemama
d1383a487a Added pkgconfig variable 2021-07-07 17:08:15 +02:00
Anthony Scemama
4a20c5d284 Update modules 2021-07-05 19:19:45 +02:00
Anthony Scemama
49fc21a9fa configure 2021-07-05 16:53:34 +02:00
Anthony Scemama
11f2bd400a Simplified ocaml installation 2021-07-05 15:37:33 +02:00
Anthony Scemama
1dc2350b32 revert etc/local.rc 2021-05-19 18:43:48 +02:00
Anthony Scemama
bb0743ac1e Updated IRPF90 2021-05-19 18:38:11 +02:00
mveril
9899ccc984 Fix use python3 instead of python2 to run hello.py 2021-04-22 17:15:27 +02:00
Anthony Scemama
bae22bd940 Update irpf90 2020-12-06 17:03:10 +01:00
Anthony Scemama
faa66ecb35 IRPF90 version 2020-12-05 17:03:04 +01:00
Anthony Scemama
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
Anthony Scemama
3ea456b20d Fixed #97 2020-04-14 15:09:34 +02:00
Anthony Scemama
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
Anthony Scemama
28578c0562 use zmq_f77_free.h 2020-03-05 08:51:39 +01:00
Anthony Scemama
1bf836d4a3
Bugfix (#67) 
* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
 2019-10-21 15:00:36 +02:00
Anthony Scemama
186ca2434f Fixed local.rc 2019-05-15 16:02:41 +02:00
Emmanuel Giner LCT
cc578279e7 added rotate mos 2019-05-09 23:58:36 +02:00
Anthony Scemama
49e9488f62
Develop (#10) 
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
 2019-02-22 19:19:58 +01:00
Anthony Scemama
2c4aa08edb Fixing qp_export 2019-01-26 01:48:32 +01:00
Anthony Scemama
2172a8cc3f Fixed qp_export 2019-01-26 00:56:59 +01:00
Anthony Scemama
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00