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52eb8e996a
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minor change
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2018-06-09 14:35:33 +02:00 |
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b27b2701cf
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Warning in OCaml
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2018-06-09 12:18:12 +02:00 |
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6d05caffd5
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Memory model
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2018-06-08 21:37:08 +02:00 |
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ef92609192
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timeouts
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2018-06-08 02:09:42 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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2e326c33e3
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
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2018-06-07 19:31:15 +02:00 |
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fe53949f63
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Optimized MPI
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2018-06-07 19:26:57 +02:00 |
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261a8f6dfd
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Accelerated integrals
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2018-06-07 16:20:37 +02:00 |
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be07768026
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EZFIO and resultsFile moved to GitLab
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2018-06-07 10:02:25 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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535a3402d8
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Adjust ntasks with time
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2018-06-06 13:09:30 +02:00 |
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c8ee603667
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Increased number of fragments
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2018-06-06 10:47:51 +02:00 |
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9f127c40a7
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Fixed parallel runs
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2018-06-05 22:32:06 +02:00 |
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a4fded893f
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Fixed selection
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2018-06-05 21:51:24 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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54986d9d8f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-30 13:47:08 +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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ba1f94d13d
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Fixed state-averaged weights
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2018-05-25 16:42:53 +02:00 |
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3a53ba3ea1
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prepend in quantum_package.rc
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2018-05-25 15:56:18 +02:00 |
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50b12bcacb
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L3 weight
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2018-05-25 15:03:12 +02:00 |
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de1791f9d6
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Find_pi_space updated
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2018-05-25 14:47:05 +02:00 |
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dbe2e997f9
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qp_set_frozen_core is deactivated with pseudos
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2018-05-25 14:18:53 +02:00 |
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25f7e47ef1
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qp_find_pi_space -apply
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2018-05-24 23:50:56 +02:00 |
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142a2d25fa
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Allow lowercase in symmetries
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2018-05-24 22:53:59 +02:00 |
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db6ab659a1
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S2
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2018-05-24 16:19:27 +02:00 |
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5fc2bd19c8
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Fixed Generators_CAS
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2018-05-24 14:12:25 +02:00 |
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a0850d34ad
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-23 13:49:50 +02:00 |
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95893b861d
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fragmented selection
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2018-05-23 13:49:37 +02:00 |
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e4dfaa20bd
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Minor fix
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2018-05-23 13:18:01 +02:00 |
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Kevin Gasperich
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bfb0c8732c
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corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
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2018-05-22 20:51:43 +02:00 |
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446774df08
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-22 17:09:40 +02:00 |
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2437bbfe97
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MPI bug fixed
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2018-05-22 17:09:12 +02:00 |
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Anthony Scemama
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054421533f
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merge master (#71)
* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-22 14:56:43 +02:00 |
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470ad73484
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Fixed bug in MPI multistate
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2018-05-18 23:12:19 +02:00 |
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3d8a1460c9
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L3 selection for excited states
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2018-05-18 20:36:12 +02:00 |
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Kevin Gasperich
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156c797ec9
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fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-17 18:25:34 +02:00 |
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ab0d5640db
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Fixed segfault
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2018-05-17 17:21:42 +02:00 |
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Thomas Applencourt
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850c438956
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Change the url for GMP. The officiel website is down sometime
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2018-05-09 17:17:12 -05:00 |
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29ce56067d
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Merge branch 'LCPQ-master'
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2018-05-09 12:23:08 +02:00 |
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91eb591572
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Changes for OCaml zmq-5.0
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2018-05-09 12:22:54 +02:00 |
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73d666bd8f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-09 11:32:55 +02:00 |
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9825326238
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Merge branch 'LCPQ-master'
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2018-05-09 11:32:42 +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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cfaebcfe99
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Removed print
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2018-05-09 09:44:38 +02:00 |
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596cb71894
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Fixed reading MOs
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2018-05-07 23:49:46 +02:00 |
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de60a016c8
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Delete tree_dependency.png
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2018-05-07 23:44:58 +02:00 |
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b6c3eccf7e
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python2
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2018-05-07 23:43:35 +02:00 |
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Thomas Applencourt
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548aa4f2fb
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Update README.md
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2018-05-07 16:37:07 -05:00 |
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8461e74ed0
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Fixed reading MOs
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2018-05-07 23:30:32 +02:00 |
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93744c23c9
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-07 15:52:56 +02:00 |
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