Thomas Applencourt
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757b785f30
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Fix unit_test
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2015-03-30 11:47:56 +02:00 |
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Thomas Applencourt
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d458696fcb
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Add convert_ezfio.sh
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2015-03-30 11:21:34 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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6bdbe6a78c
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Cleaning ei_handler.py
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2015-03-30 09:45:00 +02:00 |
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Thomas Applencourt
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d76f3683e1
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Fixed ocaml generator
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2015-03-27 18:15:23 +01:00 |
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Thomas Applencourt
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ba190353e8
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ei_handler now handle ezfio_default
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2015-03-27 17:25:57 +01:00 |
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Thomas Applencourt
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b281ab1248
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Input need a default, not output !
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2015-03-27 16:56:35 +01:00 |
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Thomas Applencourt
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fe93782666
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ei_handler write Input_full_ci.ml
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2015-03-27 16:12:47 +01:00 |
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Thomas Applencourt
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5845768b31
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Cleaning ezfio_generate_ocaml
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2015-03-27 11:20:22 +01:00 |
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Thomas Applencourt
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7db2751cdb
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Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml
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2015-03-27 10:44:39 +01:00 |
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Thomas Applencourt
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04514b5b4f
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First try for read snipet
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2015-03-26 22:07:44 +01:00 |
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Thomas Applencourt
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55580d8eb6
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Doc in ezfio_interace.py
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2015-03-26 21:10:09 +01:00 |
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Thomas Applencourt
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b2f3e32e3c
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Behing AGILE : Remove a non using opt
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2015-03-26 20:45:51 +01:00 |
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Thomas Applencourt
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9d27774df1
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Cleaning of ezfio_generate_provider.py
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2015-03-26 20:26:20 +01:00 |
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Thomas Applencourt
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3c368023e9
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Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program
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2015-03-26 20:04:05 +01:00 |
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Thomas Applencourt
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7e1c45bedd
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Now ezfio_interface.py work in Python 2.6
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2015-03-26 19:27:46 +01:00 |
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Thomas Applencourt
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1a2a61edbc
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Spaces
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2015-03-26 17:04:57 +01:00 |
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Thomas Applencourt
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91ac5cc2a8
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Add pickle to ezfio_interface.py
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2015-03-26 14:50:19 +01:00 |
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Thomas Applencourt
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69490976fd
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Doc and typo
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2015-03-26 14:35:09 +01:00 |
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Thomas Applencourt
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8ffdd3bc4f
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provider.irp.f90 only read value in ezfio. Is value is not set, just exit
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2015-03-26 14:28:32 +01:00 |
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Thomas Applencourt
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22bae15794
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PEP 8 in ezfio_with_default and typo
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2015-03-26 12:52:07 +01:00 |
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Thomas Applencourt
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246cc66936
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Typo and remove print
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2015-03-26 12:27:53 +01:00 |
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Thomas Applencourt
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01a7a9c345
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Cleaning, Need to add EZFIO creation support
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2015-03-26 12:02:58 +01:00 |
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Thomas Applencourt
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83de660f9a
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Merge EZFIO.cfg with master
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2015-03-26 10:12:35 +01:00 |
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Thomas Applencourt
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cd518019ab
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Amazing fancy ezfio_interface_config
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2015-03-26 10:01:02 +01:00 |
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Thomas Applencourt
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d3d2430c74
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Create SIZE in ezfio_interface
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2015-03-26 09:24:58 +01:00 |
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Thomas Applencourt
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a7da480d66
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Cleanning ezfio_interface.py and SIZE keyword support
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2015-03-26 09:10:28 +01:00 |
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abff0f0c44
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Fixed static build with gfortran
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2015-03-26 02:16:12 +01:00 |
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a500848a8b
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Improved Ocaml makefile
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2015-03-26 01:35:50 +01:00 |
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c7765043fe
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Improved setup
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2015-03-26 01:17:37 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
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Thomas Applencourt
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a92d8fe9b9
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Fix a.out (it was in install_zlib.sh)
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2015-03-25 17:03:28 +01:00 |
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Thomas Applencourt
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00aa5b3cf5
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Remove opam_installer.sh after installing
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2015-03-25 16:28:37 +01:00 |
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Thomas Applencourt
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7332f5c655
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg
Update INSTALL.md
Clean ezfio_interface.py
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2015-03-25 15:27:35 +01:00 |
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Manu
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07f47915e8
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-25 12:10:50 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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c8258a48bd
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Upgrade irpf90
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2015-03-25 11:42:15 +01:00 |
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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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c073338486
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Changed Ocaml Installer
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2015-03-24 17:08:41 +01:00 |
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59045f3f73
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2015-03-20 11:35:45 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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Manu
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3f001ce4cf
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corrected DDCI
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2015-03-20 10:58:24 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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6c7d94f403
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Modification for new EMSL API (>=0.8.1)
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2015-03-18 15:17:50 +01:00 |
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Manu
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f5315414b0
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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2015-03-18 11:35:39 +01:00 |
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Manu
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6a6c197b9a
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updated NEEDED_MODULES in src repository
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2015-03-18 11:35:16 +01:00 |
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3515cf953b
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Better estimated PT2
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2015-03-16 18:30:38 +01:00 |
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3529950720
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qp_set_frozen_core.py accepts 0 core MOs
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2015-02-23 14:26:07 +01:00 |
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