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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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Thomas Applencourt
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fb1114b84d
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Fix bug for character*(68)
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2015-06-24 17:23:49 +02:00 |
|
Thomas Applencourt
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17526b3d53
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Fix tag in readme
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2015-06-24 12:25:19 +02:00 |
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Thomas Applencourt
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6cf02c1616
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Cleaning qp_ninja
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2015-06-24 11:38:33 +02:00 |
|
Thomas Applencourt
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95c7861cbc
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Fix #82
|
2015-06-24 11:34:03 +02:00 |
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Thomas Applencourt
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4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
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ac37c2dab8
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Workaround for IRP bug
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2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
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82d74710bd
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Cleaning module_handler
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2015-06-23 18:46:09 +02:00 |
|
Thomas Applencourt
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8accde8b19
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Cleaning module_handler
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2015-06-23 18:43:56 +02:00 |
|
Thomas Applencourt
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b3676c43d0
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OK
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2015-06-23 14:19:54 +02:00 |
|
Thomas Applencourt
|
45054db18e
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Remove ezfio_config
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2015-06-23 14:07:03 +02:00 |
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Thomas Applencourt
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a0407bf89f
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And remove ancestor
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2015-06-23 10:04:59 +02:00 |
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9d3d9f45b9
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qp_install uninstall
|
2015-06-22 10:37:17 +02:00 |
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b0515ac93e
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qp_root tmp directory
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2015-06-22 10:22:00 +02:00 |
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8d5cb6dcad
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Error message
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2015-06-22 10:04:22 +02:00 |
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01aeaffaf1
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/compilation/qp_create_ninja.py
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2015-06-22 09:43:48 +02:00 |
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9548cf14d4
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Work on QMC=Chem interface
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2015-06-21 23:08:18 +02:00 |
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Thomas Applencourt
|
5d5c93ff78
|
Try Travis cache
|
2015-06-19 19:13:35 +02:00 |
|
Thomas Applencourt
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a07312b077
|
Update doc
|
2015-06-19 18:58:36 +02:00 |
|
Thomas Applencourt
|
c6128f7a22
|
Fix ei_handler ocaml_global
|
2015-06-19 10:32:19 +02:00 |
|
Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +02:00 |
|
Thomas Applencourt
|
40b949f47a
|
Cleaning the test
|
2015-06-18 12:08:28 +02:00 |
|
Thomas Applencourt
|
1b3a15c794
|
Fix create_exetuables to flow symlink
|
2015-06-18 11:20:52 +02:00 |
|
Thomas Applencourt
|
abbcb3195a
|
Change global variable
|
2015-06-18 11:11:14 +02:00 |
|
Thomas Applencourt
|
4eb38cf1e5
|
Add qp_path.py and change module_handler acordingly
|
2015-06-18 10:21:37 +02:00 |
|
Thomas Applencourt
|
dbbe9da571
|
First travis module
|
2015-06-17 19:00:31 +02:00 |
|
Thomas Applencourt
|
a0fada5676
|
Add suport of symlink in src
|
2015-06-17 18:16:14 +02:00 |
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96a16cc46e
|
Little changes
|
2015-06-11 16:25:35 +02:00 |
|
Thomas Applencourt
|
723566193b
|
Creating ninja global everytime
|
2015-06-11 16:03:05 +02:00 |
|
Thomas Applencourt
|
b99679041e
|
Cleaning compile.py
|
2015-06-11 15:47:27 +02:00 |
|
Thomas Applencourt
|
fbed320e83
|
Working ninja
|
2015-06-10 18:16:29 +02:00 |
|
Thomas Applencourt
|
c63f2117cf
|
We can ninja in a module now
|
2015-06-10 15:46:04 +02:00 |
|
Thomas Applencourt
|
b29219aa69
|
Fix typo
|
2015-06-10 13:46:53 +02:00 |
|
Thomas Applencourt
|
94f84eabe8
|
Fix qp_create_ninja
|
2015-06-10 13:29:11 +02:00 |
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