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ff37982d15
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A lot of cleaning
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2018-10-19 17:08:38 +02:00 |
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996bb68684
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Conlict with python decorator package
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2018-10-18 11:16:52 +02:00 |
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f8bda54c75
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Fixed MPI
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2018-09-09 12:20:33 +02:00 |
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5753d340c8
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Restored convert_to_cartesian in resultsFile
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2018-07-03 16:22:07 +02:00 |
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5a9b3a3f51
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Fixed GAMESS interface
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2018-07-03 15:37:05 +02:00 |
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1f8e09e93f
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FIxed GAMESS interface
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2018-07-03 14:46:02 +02:00 |
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a10f439468
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Fixed pseudos with GAMESS interface
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2018-07-02 18:29:16 +02:00 |
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7f1099f80f
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Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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7be923f801
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Davidson N_states_diag incrementing
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2018-05-30 13:46:48 +02:00 |
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7e0c5b609f
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Python2
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2018-05-15 11:06:16 +02:00 |
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1311fd72bd
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Changes for OCaml zmq-5.0
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2018-05-09 11:31:32 +02:00 |
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600c82c021
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python2
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2018-04-30 18:43:32 +02:00 |
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Anthony Scemama
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61e65babd3
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Fix for #227 (#228)
* Fixes #223
* Upgrade to OCaml 4.06 and Core 0.10
* Fixes #223 (#226) (#61)
* Fixed qp_edit
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2018-01-22 02:45:17 +01:00 |
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cee0b40463
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Fixed qp_edit
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2018-01-22 01:46:46 +01:00 |
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35708de944
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Upgrade to OCaml 4.06 and Core 0.10
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2018-01-22 01:20:06 +01:00 |
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
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c476aa1159
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MPI with I/O
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2017-11-28 14:20:17 +01:00 |
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1a5a4d5ff2
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Introduced MPI for EZFIO accesses
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2017-11-28 01:05:28 +01:00 |
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f3501a2eda
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Added qp_find_pi_space.ml
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2017-09-19 18:59:32 +02:00 |
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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3764b2b45d
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Strating to remove Core
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2017-08-18 19:43:52 +02:00 |
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c44a660a97
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Fixed pseudo in gamess file
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2017-07-24 16:26:01 +02:00 |
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bbb2c925b8
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Typo
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2017-07-11 07:18:59 +02:00 |
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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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e986a3cd44
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Introduced mo_class in EZFIO
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2017-06-13 12:20:55 +02:00 |
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20e7a23ef7
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Fixed pseudos
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2017-05-24 15:24:51 +02:00 |
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TApplencourt
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414aa32463
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Add Read / Write for Nuclear Repulsion (usefull for PBC)
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2017-05-08 16:27:29 +00:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
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Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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51cff0d890
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Truncate wave function with -ndet flag of qp_edit
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2017-04-12 13:15:44 +02:00 |
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4715857b07
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Pseudo is read from resultsFile
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2017-04-11 16:47:16 +02:00 |
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Thomas Applencourt
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6185049a20
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Merge branch 'master' into master
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2017-01-19 16:10:32 -06:00 |
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Thomas Applencourt
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16f43222f2
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:47:43 -06:00 |
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Thomas Applencourt
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2dc3eea92b
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:32:36 -06:00 |
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TApplencourt
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90418ec728
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Working pseudo
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2016-11-08 15:29:35 -06:00 |
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TApplencourt
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be6cef694c
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Add pseudo to qp_convert
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2016-11-08 11:40:55 -06:00 |
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c2ccbad730
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Repaired broken tests
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2016-10-06 17:00:20 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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330de7b32f
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H with pseudo doesnt segfault
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2016-05-10 18:38:54 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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0a226a83f1
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Not working
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2016-04-16 22:25:35 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
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2016-03-22 13:28:03 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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8720911ef7
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Fixed QMCPACK bugs
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2016-03-07 19:47:26 +01:00 |
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20a857c446
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Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
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ce86b932ca
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Spelling in comments
|
2015-07-25 00:18:19 +02:00 |
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Thomas Applencourt
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63055bbbce
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Beter doc
|
2015-07-06 14:18:11 +02:00 |
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