Yann Garniron
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ff1ef59d32
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merged with scemama
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2018-02-09 09:58:19 +01:00 |
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e44c040434
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Fixed travis
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2018-02-08 22:16:58 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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eeaad3a3b5
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-02-05 14:47:31 +01:00 |
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Yann Garniron
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f8924a82f4
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reduced write on checkpoints
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2018-02-02 13:10:14 +01:00 |
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02161df6d0
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Fixes #223
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2018-01-13 18:15:12 +01:00 |
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Yann Garniron
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045109056f
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bug with zmq_state
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2018-01-13 01:55:54 +01:00 |
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d31cca38df
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Fixes #223
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2018-01-12 21:42:37 +01:00 |
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5d0dbb304a
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Memo
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2018-01-11 10:08:11 +01:00 |
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2550047bb2
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Fixed mrcc stoch
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2018-01-10 19:30:02 +01:00 |
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30235b45a1
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-01-10 19:11:08 +01:00 |
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
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09ec85f5e9
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SCF
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2018-01-10 16:54:12 +01:00 |
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a1415feab7
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Bug H_Core guess
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2018-01-09 17:34:15 +01:00 |
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Yann Garniron
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80005aa36e
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fixed file conflict
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2018-01-09 13:39:06 +01:00 |
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Yann Garniron
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5166768d96
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merged stash
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2018-01-09 13:29:34 +01:00 |
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Yann Garniron
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82d37fa2b2
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Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2018-01-09 12:20:19 +01:00 |
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Yann Garniron
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863782ab79
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fixed merge
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2018-01-09 10:41:45 +01:00 |
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a68f3bb909
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Fixed travis
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2018-01-05 18:15:34 +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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4a04e769c5
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pin old core library
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2017-12-20 18:02:55 +01:00 |
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e8df53857a
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Fixed QMCPack pseudo bug
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2017-12-19 22:19:29 +01:00 |
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65dbaf64c2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
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2017-12-19 18:32:31 +01:00 |
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c4a2b1f9a0
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Removed useless file
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2017-12-19 18:28:53 +01:00 |
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f838765834
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Multi-state modification for qmcpack
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2017-12-19 18:27:39 +01:00 |
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Anthony Scemama
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7ebc2ac896
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Fixed last merge (#217)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
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2017-12-19 13:48:21 +01:00 |
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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333b4b1b07
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Fixed MRCEPA
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2017-12-18 18:40:49 +01:00 |
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7fe2ff4605
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2017-12-18 18:37:04 +01:00 |
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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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cf28b687e0
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Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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Anthony Scemama
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87e00d415b
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mrcc_zmq updated for recent changes (#57)
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2017-12-18 09:34:06 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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Yann Garniron
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ff8bc16a9c
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dress_zmq with null dressing
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2017-12-15 16:21:04 +01:00 |
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816e70a683
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Added symmetry detection
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2017-12-14 19:03:51 +01:00 |
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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Yann Garniron
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7d0af98625
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mrcc_zmq updated for recent changes
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2017-12-11 15:28:24 +01:00 |
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61d1a2b551
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Fixed old FCI:
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2017-12-08 17:07:28 +01:00 |
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f93cfb8a6f
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Revert 4idx
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2017-12-08 16:17:54 +01:00 |
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ad58d8c55d
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Removed ezfio_interface file
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2017-12-08 14:12:39 +01:00 |
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a3c3a32519
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-12-08 14:12:20 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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2b1d6bc9fc
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Cleaning
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2017-12-08 09:45:18 +01:00 |
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4f0a90bf6a
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Fixed EZFIO
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2017-12-07 10:25:36 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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f7d715ba6c
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CIS doesn't read wf
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2017-12-06 19:22:52 +01:00 |
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garniron
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a14e69bdb7
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Merge branch 'master' into master
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2017-12-06 16:16:44 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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44f91e4187
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MRCC merge with garniroy, broken
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2017-12-04 12:04:46 +01:00 |
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Anthony Scemama
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a846375d25
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MRCC stoch (#56)
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
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2017-12-04 10:49:37 +01:00 |
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7131a21be6
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Bug in analyze_wf
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2017-12-04 10:31:54 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
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Fixed CISD
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2017-11-29 10:06:55 +01:00 |
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e4080ce676
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Fixed CAS_SD
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2017-11-28 18:20:26 +01:00 |
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ff8fcfa42b
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qdpt test
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2017-11-28 17:11:44 +01:00 |
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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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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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fa7505ceca
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Fixed qp_run
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2017-11-27 17:18:14 +01:00 |
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a672cdb445
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Selectors_Utils is not a core module
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2017-11-27 16:40:40 +01:00 |
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |
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1705a29815
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Fixed travis
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2017-11-27 13:43:05 +01:00 |
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0df48e6b15
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Cleaning
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2017-11-27 11:28:16 +01:00 |
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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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fc5f0b9745
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mpif.h
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2017-11-27 09:58:48 +01:00 |
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3aeff1b2b1
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Fixed MPI parallelism
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2017-11-27 00:09:25 +01:00 |
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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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9a0654c17d
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Error messages
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2017-11-24 01:02:53 +01:00 |
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e09e270a01
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Better error messages
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2017-11-23 21:12:41 +01:00 |
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077e140a9d
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Fixed MPI
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2017-11-23 19:24:42 +01:00 |
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ae1cb2dfd5
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Chunks in broadcast
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2017-11-23 18:43:04 +01:00 |
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11913e211c
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MPI_SUCCESS
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2017-11-23 18:07:24 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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5469ba87ea
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Forgot file
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2017-11-23 11:16:38 +01:00 |
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e55a1565e8
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MPI test is OK
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2017-11-23 10:35:13 +01:00 |
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334f165ff1
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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6f68bc69e9
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Final print
|
2017-11-22 16:23:56 +01:00 |
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38831926db
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Final print
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2017-11-22 16:21:16 +01:00 |
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66930be4c4
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Print
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2017-11-21 17:20:18 +01:00 |
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32614df72b
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Fixed multi-state
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2017-11-21 15:52:16 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
|
Yann Garniron
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efd37a5adc
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removed useless parameter coef in mrcc_part_dress_1c
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2017-11-21 15:10:52 +01:00 |
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Yann Garniron
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aec9872ccb
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removed delta_ij_cancel
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2017-11-21 14:55:31 +01:00 |
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cd3c13077a
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Multi-state PT2
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2017-11-21 14:53:32 +01:00 |
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a290736145
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Fixed PT2 stoch multistate
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2017-11-21 10:43:38 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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Yann Garniron
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eb5b802bfb
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merged mrcc_sto
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2017-11-20 11:03:58 +01:00 |
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Yann Garniron
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e1fb8eded2
|
hardcoded and arbitrary target absolute error for mrcc_zmq
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2017-11-20 10:56:04 +01:00 |
|
Yann Garniron
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159b4ce498
|
checkpoints were triggered at wrong time
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2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
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corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
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