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Improve extract_data
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Fix qp_extract_cipsi_data.py
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Fix qp_extract_cipsi_data.py
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Added possible LIB file
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gitignore in include
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Fixing directories without NEED
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Add cipsi_save.sh
2022-04-11 23:55:17 +02:00
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Minor changes
2022-01-28 20:50:10 +01:00
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OpenMP nested merged
2021-11-29 10:39:34 +01:00
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fixed error
2021-11-25 10:28:44 +01:00
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comments
2021-11-23 15:00:54 +01:00
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script to automatically add the omp irpf90 flags
2021-11-23 14:55:37 +01:00
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script test, omp flag
2021-11-19 22:39:59 +01:00
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Fix pseudos NaN
2021-07-06 15:02:47 +02:00
bc567569d3
Fixed
2021-06-18 15:08:07 +02:00
e3d423b32b
Introduced ninja tidy
2021-06-18 15:02:23 +02:00
Emmanuel Giner
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added some orbitals freezing in scf utils
2021-05-10 01:31:34 +02:00
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Fix for LIB
2021-05-05 17:56:46 +02:00
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Add LIB files in plugins
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Gilles Frison
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added opam_installer_no_usr_bin.sh
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Removed etc/ninja
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
2020-11-20 09:31:25 +01:00
Thomas Applencourt
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Fix space in size for EZFIO.cfg
2020-10-15 11:01:58 -05:00
Emmanuel Giner LCT
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Better regexp fon non-ascii files
2020-03-31 19:02:03 +02:00
Emmanuel Giner LCT
a659174451
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
79f47d024b
First python3 3 working installation
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Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
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Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
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Removed dead code
2020-02-26 23:30:38 +01:00
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Moving to Python3.
2020-01-27 22:30:01 +01:00
Emmanuel Giner LCT
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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
