Thomas Applencourt
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2ecacdd18e
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Realy fix the readme... Maybe to mush
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2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
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30df5835a1
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update_readme.py and so one
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2015-06-04 12:09:28 +02:00 |
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Thomas Applencourt
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81ca7f2545
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Remove ASSUMPTIONS.rst. Put it direcly in README.rst
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2015-06-04 11:17:01 +02:00 |
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Thomas Applencourt
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42dde7faca
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Be agile, remove not usefull script
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2015-06-04 11:10:32 +02:00 |
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Thomas Applencourt
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8416742bb0
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Fix log always print
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2015-06-04 10:57:50 +02:00 |
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Thomas Applencourt
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62595e5f25
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Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
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2015-06-04 10:53:43 +02:00 |
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Thomas Applencourt
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be114d1d88
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BYE BYE MAKEFILE ninja !
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2015-06-03 17:52:41 +02:00 |
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Thomas Applencourt
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c63cbab3ee
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Fix include
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2015-06-03 15:32:43 +02:00 |
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Thomas Applencourt
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e99034d3f9
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Try to merge...
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2015-06-03 14:03:11 +02:00 |
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Thomas Applencourt
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5812341787
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Add ninja suport in gfortran config file
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2015-06-03 10:51:32 +02:00 |
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Thomas Applencourt
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9b59b8afc2
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Fix bug in replacent 'file' => 'f'
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2015-06-03 10:19:02 +02:00 |
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Thomas Applencourt
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c777891ef5
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Pep8
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2015-06-02 18:40:24 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
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7396f2985f
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Modify some file
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2015-06-02 15:47:24 +02:00 |
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Thomas Applencourt
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d3ce9c882a
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Cleaning create_ninja
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2015-06-02 15:46:01 +02:00 |
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Thomas Applencourt
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cc9d710066
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Add option to module_handler for print the header module
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2015-06-01 19:32:02 +02:00 |
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e7c1d713e8
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Added install_ninja.sh
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2015-05-28 13:25:16 +02:00 |
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Thomas Applencourt
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5f0883c05c
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Fix cache_compile.py and ninja make all the binary
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2015-05-28 12:03:14 +02:00 |
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0267780a19
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Compiles with IRPF90/ninja
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2015-05-28 01:22:02 +02:00 |
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Thomas Applencourt
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a48f089990
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Better config_gfortran
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2015-05-27 17:50:51 +02:00 |
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Thomas Applencourt
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ba49beff36
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Remove makefile.depend dependancy !
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2015-05-27 11:02:13 +02:00 |
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1e12737e0e
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Changed pseudo_ao in EZFIO
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2015-05-26 21:37:17 +02:00 |
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Thomas Applencourt
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af1acde61f
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Add Update_readme to ninja
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2015-05-26 17:43:43 +02:00 |
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Thomas Applencourt
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229053d011
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Try to fix travis again...
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2015-05-26 17:24:07 +02:00 |
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Thomas Applencourt
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f6b8964719
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Compile all
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2015-05-26 16:37:14 +02:00 |
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Thomas Applencourt
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dff2d2f8fa
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Fix for travis (add Read_compilation)
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2015-05-26 16:09:09 +02:00 |
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Thomas Applencourt
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4acab896be
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Remove phony for l_irp
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2015-05-26 13:35:34 +02:00 |
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Thomas Applencourt
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1cce664e5f
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Remove check_call for python 2.6 suport...
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2015-05-26 11:39:39 +02:00 |
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Thomas Applencourt
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9746c6df28
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Add ninja instaler, First try travis
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2015-05-26 10:42:21 +02:00 |
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Thomas Applencourt
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7f6a006881
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Fix issue when needed module is empty and beter rule for ocaml
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2015-05-26 10:13:27 +02:00 |
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Thomas Applencourt
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47b8ca4873
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Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
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2015-05-25 18:40:20 +02:00 |
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Thomas Applencourt
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091708c16b
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Cleanging cache_compile.py
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2015-05-21 13:38:46 +02:00 |
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Thomas Applencourt
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c392599f84
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Still working on ninja
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2015-05-21 11:30:15 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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Thomas Applencourt
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b91e0048df
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Add cache for the fortran
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2015-05-20 16:01:41 +02:00 |
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Thomas Applencourt
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de5a05377a
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Add ninja.build generator
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2015-05-18 12:12:44 +02:00 |
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Thomas Applencourt
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538dfff980
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New Working (maybe?) makefile
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2015-05-15 16:30:43 +02:00 |
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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +02:00 |
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Thomas Applencourt
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6e182577e3
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Cleaning makefile
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2015-05-13 18:15:01 +02:00 |
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Thomas Applencourt
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65574036cd
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Move some file to be logic
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2015-05-13 15:59:06 +02:00 |
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Thomas Applencourt
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f738d273d5
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Now Makefile.depend is handlbe by ... module_handler !
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2015-05-13 15:33:38 +02:00 |
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Thomas Applencourt
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9131c261f1
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rename run_Makefile_global.sh => check_src.sh
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2015-05-13 11:18:11 +02:00 |
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Thomas Applencourt
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5e841bcf5c
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Remove run_test.py
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2015-05-13 10:57:46 +02:00 |
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Thomas Applencourt
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d2fdcff2b4
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Remove follow_output.py
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2015-05-13 10:56:42 +02:00 |
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Thomas Applencourt
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fd7e294015
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Remove ezfio_with_default.py
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2015-05-13 10:56:28 +02:00 |
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Thomas Applencourt
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93b4d0c1bf
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Update qp_convert_ezfio
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2015-05-12 11:32:20 +02:00 |
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Thomas Applencourt
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f628bdee18
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Rename MonoInts into Integrals_Monoelec
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2015-05-12 11:05:07 +02:00 |
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Thomas Applencourt
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1a634b4ed2
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Change image name, add image in README.rst, and add Graphviz in dependancy
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2015-05-12 10:39:49 +02:00 |
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Thomas Applencourt
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5777753d6b
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Add all.png to git
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2015-05-12 10:05:20 +02:00 |
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e438d8582b
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Removed Output module
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2015-05-11 19:41:56 +02:00 |
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0c9d9b50dd
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Move do_pseudo
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2015-05-11 15:50:39 +02:00 |
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Thomas Applencourt
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4a45182ff7
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Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
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2015-05-11 14:40:55 +02:00 |
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Thomas Applencourt
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8dc7ea8481
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Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO
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2015-05-05 11:31:05 +02:00 |
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Thomas Applencourt
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7ccfee69a5
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Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
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2015-05-05 11:05:27 +02:00 |
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8fab38fcc0
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InteRgrals corrected
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2015-05-04 20:19:59 +02:00 |
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3b30e4fa4a
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Fixed PATH error
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2015-05-04 19:44:09 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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Thomas Applencourt
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d916fb0b1b
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Fix NEEDED_MODULE and qp_create_module
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2015-05-04 17:30:48 +02:00 |
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Thomas Applencourt
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c283e6b688
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Change create_module.sh into qp_create_module.sh and so on
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2015-05-04 16:03:38 +02:00 |
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Thomas Applencourt
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df086e5edd
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Remove check_dependencies.sh, is no handle by module_handler.py
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2015-05-04 15:53:42 +02:00 |
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b2a6161083
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No more SVD in spindeterminants
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2015-05-04 15:20:14 +02:00 |
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Thomas Applencourt
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fdc415b4a2
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Rename only_children... into module_handler.py
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2015-05-04 15:03:53 +02:00 |
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Thomas Applencourt
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0199fc1374
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Add error message to only_children_to...
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2015-05-04 14:44:30 +02:00 |
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Thomas Applencourt
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30ba1fb5c4
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Add dot file to only_children_to_all_genealogy.py
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2015-05-04 12:30:31 +02:00 |
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Thomas Applencourt
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6316d5a1fd
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Cleaning only_children_to_all_genealogy.py
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2015-05-04 10:30:22 +02:00 |
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Thomas Applencourt
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cdc9f46428
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Suport pseudo in qp_create
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2015-05-02 14:50:23 +02:00 |
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Thomas Applencourt
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f17cccf38e
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Suport pseudo in qp_create
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2015-05-02 13:43:59 +02:00 |
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Thomas Applencourt
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e5096621f2
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Fix set_pseudo_integrals_do_pseudo = False in test
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2015-05-02 13:29:57 +02:00 |
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Thomas Applencourt
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a531fa6b29
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Add Pseudo_integrals folder
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2015-05-02 12:58:21 +02:00 |
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Thomas Applencourt
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1806b97cb8
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Merge branch 'Pseudo'
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2015-05-01 10:42:38 +02:00 |
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Thomas Applencourt
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af52b1c4c3
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Fix merge issue
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2015-05-01 10:37:05 +02:00 |
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Thomas Applencourt
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03af3bcf73
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Update only_chidren_to_all_genealogy.py with relative path
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2015-04-30 20:31:27 +02:00 |
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Thomas Applencourt
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acb6b7b16a
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Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
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2015-04-30 18:56:04 +02:00 |
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Thomas Applencourt
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5d29f3c8d9
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Put prepare_ezfio.sh in ezfio_interface/
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2015-04-30 14:27:32 +02:00 |
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Thomas Applencourt
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57f2050fb8
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Move upgrade script into upgrade folder
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2015-04-30 14:20:08 +02:00 |
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Thomas Applencourt
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281dd89c25
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Move create script into create folder
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2015-04-30 14:10:41 +02:00 |
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Thomas Applencourt
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c1c3285cec
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Move install script into install folder
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2015-04-30 14:05:04 +02:00 |
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Thomas Applencourt
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24b4e1b7ca
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Move install script into install
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2015-04-30 14:01:57 +02:00 |
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Thomas Applencourt
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3badfe5a7f
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Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom
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2015-04-29 14:34:14 +02:00 |
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Thomas Applencourt
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1938425cfe
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Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
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2015-04-28 18:12:16 +02:00 |
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Thomas Applencourt
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185616f7e3
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Add capitzalise to EZFIO_convert_output for consitenciy
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2015-04-28 14:03:44 +02:00 |
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Thomas Applencourt
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14b50bf1eb
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Add docopt installation
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2015-04-27 17:08:07 +02:00 |
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Thomas Applencourt
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0199837d2c
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Merging...
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2015-04-21 17:51:30 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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cda3a5ee9c
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Working !
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2015-04-21 17:43:03 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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dcd4017cb9
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Fix conflict
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2015-04-20 16:08:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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Thomas Applencourt
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d45e611dad
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Print is_bool() to debug in travis ci, canot see the bug in my machine
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2015-04-16 14:31:28 +02:00 |
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Thomas Applencourt
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654b190506
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stirp to strip()
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2015-04-16 13:57:00 +02:00 |
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Thomas Applencourt
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74c9e03e2a
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Try to solve the 'Bool.of_string: expected true or false but got True'
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2015-04-16 13:35:29 +02:00 |
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Thomas Applencourt
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374c2c003c
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Rename qp_convert and major cleaning in it
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2015-04-16 10:59:45 +02:00 |
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Thomas Applencourt
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989fd4bc07
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Add qp_convert_ezfio_v1_to_v2.sh
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2015-04-14 09:54:04 +02:00 |
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Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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323da5e449
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Get IRP from LCPQ
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2015-04-13 13:21:58 +02:00 |
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