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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Anthony Scemama
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e7f0704365
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Merge pull request #44 from scemama/master
Fix IRPF90 variable
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2015-03-27 18:14:15 +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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5f84af566c
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Fix veryclean in QPROOT
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2015-03-27 16:16:28 +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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3284b9d645
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Added spindeterminants EZFIO routines
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2015-03-27 13:38:44 +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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6e4523524b
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Fixed IRPF90 environment variable
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2015-03-27 09:45:37 +01:00 |
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Anthony Scemama
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71c7f14cbb
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Merge pull request #43 from scemama/master
Building corrected
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2015-03-27 09:34:49 +01:00 |
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8bafaeb60f
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Corrected 929420c71f
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2015-03-27 09:06:50 +01:00 |
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929420c71f
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Corrected #33
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2015-03-27 08:43:11 +01:00 |
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Anthony Scemama
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aa40caf9c5
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Merge pull request #42 from scemama/master
Corrected Segfault with ifort
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2015-03-27 00:02:52 +01:00 |
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7679af0061
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Improved Hartree-Fock convergence
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2015-03-26 23:57:17 +01:00 |
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056675fdf3
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Fixed executables list in data
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2015-03-26 23:53:33 +01:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +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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e620921ba0
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Add *.mod and *.p in gitignore
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2015-03-26 20:34:02 +01:00 |
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Thomas Applencourt
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f55e5cf88f
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with the default_file is beter
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2015-03-26 20:32:59 +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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b72f6a813c
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Add python 2.6 in travis
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2015-03-26 19:04:19 +01:00 |
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Thomas Applencourt
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94e06e2a5b
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Ocaml default on multiple files
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2015-03-26 18:24:40 +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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7a3951f982
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Merge pull request #1 from LCPQ/master
Merge Fork origin
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2015-03-26 09:24:18 +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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Anthony Scemama
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46965757c6
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Merge pull request #40 from scemama/master
Cleaning of Makefiles and setup
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2015-03-26 02:27:12 +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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ded78166db
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Corrected ocaml makefile
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2015-03-26 02:03:01 +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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Anthony Scemama
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ad175da438
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Merge pull request #1 from LCPQ/master
Merge
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2015-03-26 00:56:27 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +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
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2015-03-25 22:41:49 +01:00 |
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Anthony Scemama
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fddd24ed6f
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Update INSTALL.md
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2015-03-25 21:01:48 +01:00 |
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