TApplencourt
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6171d5c204
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Transform +/- -> 10
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2016-03-01 15:41:41 +01:00 |
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0e4b6c0b53
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Minor change
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2016-02-23 09:21:29 +01:00 |
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Emmanuel Giner
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518520d619
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Changes in FOBOCI
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2016-02-19 17:32:35 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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Thomas Applencourt
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5bad973ba6
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Don't remove python executable when make clean
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2016-02-15 08:15:43 +01:00 |
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Lorenzo Tenti
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6d30dabc8b
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Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
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2016-02-12 12:27:13 +01:00 |
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9d3900c7ee
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qp_module is now case insensitive
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2016-01-27 17:15:57 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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TApplencourt
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b1190ec106
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Beter convert qmcpack
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2016-01-15 16:27:02 +01:00 |
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TApplencourt
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7be215fb43
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Add qmcpack pack converter
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2016-01-15 15:19:40 +01:00 |
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TApplencourt
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377831ff6f
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Add qmcpack pack converter
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2016-01-15 11:52:32 +01:00 |
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TApplencourt
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6f0fb8dad0
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Working with the new emsl
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2016-01-15 10:26:42 +01:00 |
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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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adc95a3678
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Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
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2016-01-04 10:18:09 +01:00 |
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Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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TApplencourt
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229b7c5bb2
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Fix travis
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2015-12-14 08:14:06 +01:00 |
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TApplencourt
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c02a7ca735
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Fix travil
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2015-12-14 08:13:16 +01:00 |
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72925c9857
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touch only if executable
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2015-12-08 15:03:56 +01:00 |
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e27a7ccec1
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touch only if executable
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2015-12-08 12:23:03 +01:00 |
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665638ebc0
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configure OK with ZeroMQ
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2015-12-01 12:34:24 +01:00 |
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8b664eb8f3
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qp_install_module creates a default main and installs
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2015-11-27 09:02:20 +01:00 |
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c6dd986ad2
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ZeroMQ installation OK
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2015-11-25 13:57:40 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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ccf7f5a741
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Corrected bug with multiple basis sets
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2015-11-22 15:18:51 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
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9b03a9d2c7
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Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
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2015-11-20 01:11:19 +01:00 |
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Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +01:00 |
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27eb074c26
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Removed git --local in is_master_repository.py
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2015-11-13 09:36:04 +01:00 |
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e04a426051
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Removed print
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2015-11-08 21:43:32 +01:00 |
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60a13efccd
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Shells in README
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2015-11-08 21:37:50 +01:00 |
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640170a8b6
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Fixes issue #100 : README conflicts
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2015-11-07 11:26:07 +01:00 |
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ca780fa6bd
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
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2015-11-07 01:38:20 +01:00 |
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
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2015-11-07 01:21:54 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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TApplencourt
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210651eaca
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English
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2015-10-08 13:16:09 +02:00 |
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TApplencourt
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098b796f4a
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Fix conflic
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2015-10-08 13:10:52 +02:00 |
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e32fa56bc2
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English
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2015-10-06 20:54:10 +02:00 |
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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +02:00 |
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TApplencourt
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ebb3d391bd
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qp_install_module -> qp_module
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2015-09-30 13:36:53 +02:00 |
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787d58cfc9
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Error in bash scripts
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2015-09-22 09:08:26 +02:00 |
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8731ba6748
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Error in bash script
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2015-09-22 09:07:34 +02:00 |
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a55b3cb651
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Merged with Manu MRCC
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2015-09-08 16:37:46 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
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2015-07-28 18:36:50 +02:00 |
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Thomas Applencourt
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006c28f4ee
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Fix error in doc path
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2015-07-28 17:31:54 +02:00 |
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Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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Thomas Applencourt
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3d702eff52
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Remove global variable
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2015-07-28 16:47:29 +02:00 |
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Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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37599336b0
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Corrected graphviz bug
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2015-07-28 15:55:13 +02:00 |
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Thomas Applencourt
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5e98b8c2ae
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Beter separation in development mode and production one
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2015-07-28 10:23:17 +02:00 |
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Thomas Applencourt
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d36d9e3177
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Add beter instruction for readme
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2015-07-28 10:03:14 +02:00 |
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Thomas Applencourt
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e9898c4fa1
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Merge branch 'develop'
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2015-07-28 09:48:11 +02:00 |
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Thomas Applencourt
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97df8d1922
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Fix graphiz
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2015-07-28 09:46:38 +02:00 |
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e39afd6c2c
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Corrected bug with missing README files
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2015-07-25 00:26:00 +02:00 |
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ce86b932ca
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Spelling in comments
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2015-07-25 00:18:19 +02:00 |
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c6e67d0df7
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Merge OK
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2015-07-24 11:48:56 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +02:00 |
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Manu
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83c8b0c3f8
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Merge branch 'master' of github.com:eginer/quantum_package
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2015-07-20 14:39:58 +02:00 |
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Thomas Applencourt
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997d0aebbd
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Beter message when installing
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2015-07-16 17:45:42 +02:00 |
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Thomas Applencourt
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b8152bb47a
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Add builddir for more amazingness
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2015-07-16 17:36:38 +02:00 |
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Thomas Applencourt
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99444757b1
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Epic merge for the doc...
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2015-07-16 15:44:51 +02:00 |
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Thomas Applencourt
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d067773d3a
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Fix coherency
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2015-07-16 15:20:31 +02:00 |
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Thomas Applencourt
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8eac20aa2e
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Beter uninstalation
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2015-07-16 14:41:39 +02:00 |
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Thomas Applencourt
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e195685c4b
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Going back to png
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2015-07-16 14:25:20 +02:00 |
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Thomas Applencourt
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aa2166bf1e
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Beter error handler
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2015-07-16 12:15:07 +02:00 |
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Thomas Applencourt
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b9215aad50
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Clean
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2015-07-16 11:39:52 +02:00 |
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Thomas Applencourt
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c7c9243c21
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Fix README and graphiz
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2015-07-16 10:40:57 +02:00 |
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Thomas Applencourt
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21d5f63841
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Add dot_parser.py
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2015-07-16 08:59:43 +02:00 |
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Manu
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a08101a3b7
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Pull ok
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2015-07-15 14:04:56 +02:00 |
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Manu
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69250d7a2e
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Minor modiffs
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2015-07-15 14:01:06 +02:00 |
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Thomas Applencourt
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447b3b3523
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Merge pull request #95 from TApplencourt/master
New travis
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2015-07-15 13:25:46 +02:00 |
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Thomas Applencourt
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5bfc28b1f7
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When uninstall module cleaning fist
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2015-07-15 11:00:23 +02:00 |
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b6d8531583
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Accelerated S^2
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2015-07-14 01:06:28 +02:00 |
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Thomas Applencourt
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63055bbbce
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Beter doc
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2015-07-06 14:18:11 +02:00 |
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58ada7058f
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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Thomas Applencourt
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cccc90ea1e
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Re add EZFIO_file/README.rst
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2015-07-03 15:40:25 +02:00 |
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Thomas Applencourt
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23f03e252e
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Fix #92
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2015-07-03 15:07:24 +02:00 |
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Thomas Applencourt
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85c6ed2d12
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Fix doc never remake
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2015-07-03 13:37:10 +02:00 |
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Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
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30dcb63621
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Move aos_ezfio.confing into EZFIO.cfg
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2015-07-02 15:55:57 +02:00 |
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Thomas Applencourt
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a67fd36524
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Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Thomas Applencourt
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7553b0877c
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Remove the raise, for only show the 'source message' / cleaning configure
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2015-07-02 09:40:21 +02:00 |
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Thomas Applencourt
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9a1f83d1b8
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Simplify qp_create_ninja and beter debug in module_handler
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2015-06-30 10:34:28 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
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Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +02:00 |
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Manu
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89f5d5db44
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fixed bug in generate_h_apply.py for the select_max(i_generators)
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2015-06-29 11:13:00 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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bc6784c92a
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Orthograph in qp_install
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2015-06-25 10:22:19 +02:00 |
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