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
|
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
|
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
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
Thomas Applencourt
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3d702eff52
|
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
|
5e98b8c2ae
|
Beter separation in development mode and production one
|
2015-07-28 10:23:17 +02:00 |
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Thomas Applencourt
|
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
|
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
|
2015-07-16 17:45:42 +02:00 |
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Thomas Applencourt
|
b8152bb47a
|
Add builddir for more amazingness
|
2015-07-16 17:36:38 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
d067773d3a
|
Fix coherency
|
2015-07-16 15:20:31 +02:00 |
|
Thomas Applencourt
|
8eac20aa2e
|
Beter uninstalation
|
2015-07-16 14:41:39 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
aa2166bf1e
|
Beter error handler
|
2015-07-16 12:15:07 +02:00 |
|
Thomas Applencourt
|
b9215aad50
|
Clean
|
2015-07-16 11:39:52 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Thomas Applencourt
|
21d5f63841
|
Add dot_parser.py
|
2015-07-16 08:59:43 +02:00 |
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Manu
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a08101a3b7
|
Pull ok
|
2015-07-15 14:04:56 +02:00 |
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Manu
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69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
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
|
2015-07-15 11:00:23 +02:00 |
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b6d8531583
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Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
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Thomas Applencourt
|
63055bbbce
|
Beter doc
|
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
|
cccc90ea1e
|
Re add EZFIO_file/README.rst
|
2015-07-03 15:40:25 +02:00 |
|
Thomas Applencourt
|
23f03e252e
|
Fix #92
|
2015-07-03 15:07:24 +02:00 |
|
Thomas Applencourt
|
85c6ed2d12
|
Fix doc never remake
|
2015-07-03 13:37:10 +02:00 |
|
Thomas Applencourt
|
a94d3e0e95
|
AO provider
|
2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
|
30dcb63621
|
Move aos_ezfio.confing into EZFIO.cfg
|
2015-07-02 15:55:57 +02:00 |
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Thomas Applencourt
|
a67fd36524
|
Add Casino module
|
2015-07-02 09:55:41 +02:00 |
|
Thomas Applencourt
|
7553b0877c
|
Remove the raise, for only show the 'source message' / cleaning configure
|
2015-07-02 09:40:21 +02:00 |
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Thomas Applencourt
|
9a1f83d1b8
|
Simplify qp_create_ninja and beter debug in module_handler
|
2015-06-30 10:34:28 +02:00 |
|
Thomas Applencourt
|
22c5bea198
|
Fix cleaning module bug
|
2015-06-30 10:10:38 +02:00 |
|
Emmanuel Giner
|
b2617ea7fd
|
Merge pull request #1 from LCPQ/master
Update before merge
|
2015-06-29 11:19:39 +02:00 |
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Manu
|
89f5d5db44
|
fixed bug in generate_h_apply.py for the select_max(i_generators)
|
2015-06-29 11:13:00 +02:00 |
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Manu
|
ee81a80368
|
Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
|
39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
|
bc6784c92a
|
Orthograph in qp_install
|
2015-06-25 10:22:19 +02:00 |
|
Thomas Applencourt
|
fb1114b84d
|
Fix bug for character*(68)
|
2015-06-24 17:23:49 +02:00 |
|
Thomas Applencourt
|
17526b3d53
|
Fix tag in readme
|
2015-06-24 12:25:19 +02:00 |
|
Thomas Applencourt
|
6cf02c1616
|
Cleaning qp_ninja
|
2015-06-24 11:38:33 +02:00 |
|
Thomas Applencourt
|
95c7861cbc
|
Fix #82
|
2015-06-24 11:34:03 +02:00 |
|
Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
ac37c2dab8
|
Workaround for IRP bug
|
2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
|
82d74710bd
|
Cleaning module_handler
|
2015-06-23 18:46:09 +02:00 |
|
Thomas Applencourt
|
8accde8b19
|
Cleaning module_handler
|
2015-06-23 18:43:56 +02:00 |
|
Thomas Applencourt
|
b3676c43d0
|
OK
|
2015-06-23 14:19:54 +02:00 |
|
Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
|
Thomas Applencourt
|
a0407bf89f
|
And remove ancestor
|
2015-06-23 10:04:59 +02:00 |
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9d3d9f45b9
|
qp_install uninstall
|
2015-06-22 10:37:17 +02:00 |
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b0515ac93e
|
qp_root tmp directory
|
2015-06-22 10:22:00 +02:00 |
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8d5cb6dcad
|
Error message
|
2015-06-22 10:04:22 +02:00 |
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01aeaffaf1
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/compilation/qp_create_ninja.py
|
2015-06-22 09:43:48 +02:00 |
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9548cf14d4
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Work on QMC=Chem interface
|
2015-06-21 23:08:18 +02:00 |
|
Thomas Applencourt
|
5d5c93ff78
|
Try Travis cache
|
2015-06-19 19:13:35 +02:00 |
|
Thomas Applencourt
|
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 |
|
Thomas Applencourt
|
137974a31f
|
Merge pull request #18 from LCPQ/master
merge 2
|
2015-06-10 12:33:49 +02:00 |
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53c50f572d
|
build.ninja back in IRPF90_temp
|
2015-06-10 12:26:16 +02:00 |
|
Thomas Applencourt
|
3480ba8b19
|
Beter ninja
|
2015-06-10 10:51:29 +02:00 |
|
Thomas Applencourt
|
e11998adcf
|
It will be not that hard to implement module repositories
|
2015-06-09 19:20:18 +02:00 |
|
Thomas Applencourt
|
8c5c1069e0
|
No we can set the root for the dict of dependancy
|
2015-06-09 16:34:52 +02:00 |
|
Thomas Applencourt
|
af34292086
|
module_handler is now a module object not a class
|
2015-06-09 16:06:30 +02:00 |
|
Thomas Applencourt
|
4e707c1362
|
Type in module_handler.py
|
2015-06-09 15:08:06 +02:00 |
|
Thomas Applencourt
|
47788a2341
|
Remove useless updrage_programe
|
2015-06-09 15:05:06 +02:00 |
|
Thomas Applencourt
|
ba06580028
|
Fix put_pseudo.py
|
2015-06-08 22:50:02 +02:00 |
|
Thomas Applencourt
|
2dbd82d2b6
|
Fix getbasis
|
2015-06-08 22:17:40 +02:00 |
|
Thomas Applencourt
|
e6e78a521c
|
installation zlib OK
|
2015-06-08 20:46:36 +02:00 |
|
Thomas Applencourt
|
e0f360084e
|
QPACKAGE_ROOT => QP_ROOT =D
|
2015-06-08 14:49:10 +02:00 |
|
Thomas Applencourt
|
f26f761b0b
|
New setup v2
|
2015-06-08 12:35:40 +02:00 |
|
Thomas Applencourt
|
430b2ed597
|
Fix path for .F
|
2015-06-06 10:44:04 +02:00 |
|
Thomas Applencourt
|
4fedc72749
|
First try of new setup
|
2015-06-05 22:33:19 +02:00 |
|
Thomas Applencourt
|
b60c7c757d
|
Add generator for the png tree
|
2015-06-05 09:56:05 +02:00 |
|
Thomas Applencourt
|
0e6e008b23
|
Add doc
|
2015-06-05 09:50:24 +02:00 |
|
Thomas Applencourt
|
bfde4f47c9
|
Fix cache import
|
2015-06-04 18:01:03 +02:00 |
|
Thomas Applencourt
|
58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
|
62ef20c607
|
Cleaning but qp_ninja is now long...
|
2015-06-04 17:01:50 +02:00 |
|
Thomas Applencourt
|
2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
|
Thomas Applencourt
|
30df5835a1
|
update_readme.py and so one
|
2015-06-04 12:09:28 +02:00 |
|
Thomas Applencourt
|
81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +02:00 |
|
Thomas Applencourt
|
42dde7faca
|
Be agile, remove not usefull script
|
2015-06-04 11:10:32 +02:00 |
|
Thomas Applencourt
|
8416742bb0
|
Fix log always print
|
2015-06-04 10:57:50 +02:00 |
|
Thomas Applencourt
|
62595e5f25
|
Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
|
2015-06-04 10:53:43 +02:00 |
|
Thomas Applencourt
|
be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
|
c63cbab3ee
|
Fix include
|
2015-06-03 15:32:43 +02:00 |
|
Thomas Applencourt
|
e99034d3f9
|
Try to merge...
|
2015-06-03 14:03:11 +02:00 |
|
Thomas Applencourt
|
5812341787
|
Add ninja suport in gfortran config file
|
2015-06-03 10:51:32 +02:00 |
|
Thomas Applencourt
|
9b59b8afc2
|
Fix bug in replacent 'file' => 'f'
|
2015-06-03 10:19:02 +02:00 |
|
Thomas Applencourt
|
c777891ef5
|
Pep8
|
2015-06-02 18:40:24 +02:00 |
|
