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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Commit Graph

106 Commits

Author SHA1 Message Date
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
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
f36629173d Updated configure 2019-06-05 17:39:01 +02:00
720a63aadf Bubblewrap and libcap install scripts 2019-06-05 17:28:15 +02:00
82986ef3de Fixing travis 2019-05-27 12:08:50 +02:00
Alice Cuzzocrea
f64ce601f5 Merge branch 'master' of https://github.com/QuantumPackage/qp2 2019-04-12 13:34:55 +02:00
Alice Cuzzocrea
9804c8bc6e Add -lpthread in configure 2019-04-12 13:34:17 +02:00
a7a280d9a2 Removed ocaml compiler version from configure 2019-04-08 10:50:23 +02:00
e8d8f73475 Force sexplib version 0.11.0 2019-03-27 17:37:35 +01:00
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
86b982c769 Forcing core v0.11.3 because v0.12 is broken 2019-03-13 11:40:15 +01:00
Anthony Scemama
8b22e38c9c
Develop (#15)
* 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

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* 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

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00
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
35143c336e Error messages 2019-02-04 13:14:57 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00