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18f2145b3f
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Added mpirun in OCaml
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2017-07-22 12:50:11 +02:00 |
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872ce460ab
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Added support for GPI2
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2017-07-21 03:34:07 +02:00 |
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e77c7a5244
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Increase precision in MOs for qmcpack
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2017-07-19 23:35:00 +00:00 |
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a5d16ebe29
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Fixed OCaml
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2017-07-18 15:07:23 +02:00 |
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7bb54e2a43
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Working on MPI
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2017-07-17 23:33:42 +02:00 |
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Thomas Applencourt
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6c99b7aad1
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Update README.md
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2017-07-17 08:54:47 -05:00 |
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Thomas Applencourt
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68da8654fc
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Update README.md
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2017-07-17 08:53:49 -05:00 |
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Thomas Applencourt
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c56c48ba6e
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Update Element.mli
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2017-07-17 08:37:18 -05:00 |
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Thomas Applencourt
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94893acab6
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Add Pt in Element.ml
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2017-07-17 08:33:26 -05:00 |
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Anthony Scemama
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cdd3d360c7
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QMCPACK (#210)
* Removed qmcpack
* Solved bug for large calculations
* Fixed QMCPACK interface
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2017-07-15 18:09:56 +02:00 |
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ce35cfe2bb
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Merge branch 'LCPQ-master'
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2017-07-15 18:08:13 +02:00 |
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23ab125883
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Fixed QMCPACK interface
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2017-07-15 18:06:20 +02:00 |
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6ff6a031ae
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-15 18:03:21 +02:00 |
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Thomas Applencourt
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a8edfa0490
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:52:27 -05:00 |
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Thomas Applencourt
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68e9657a7a
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:47:55 -05:00 |
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Thomas Applencourt
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660b959362
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Update qp_print_basis.ml
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2017-07-14 22:28:31 -05:00 |
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Thomas Applencourt
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1a2e605d08
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:27:35 -05:00 |
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Thomas Applencourt
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8c341dde9e
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 20:09:13 -05:00 |
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Thomas Applencourt
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edcfa8be85
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Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
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2017-07-14 19:38:41 -05:00 |
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Thomas Applencourt
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727b79bcab
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 19:20:10 -05:00 |
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2beeb454a4
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Solved bug for large calculations
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2017-07-15 01:44:42 +02:00 |
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e7b61d6f7b
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Merge eos:quantum_package
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2017-07-15 01:23:21 +02:00 |
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ac0a0ff186
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Solved bug for large calculations
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2017-07-15 01:02:13 +02:00 |
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90abc27d62
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Removed qmcpack
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2017-07-15 00:42:22 +02:00 |
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24725e60e6
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Removed memory bottleneck
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2017-07-14 21:49:32 +00:00 |
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5906cb5ac3
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Fixed truncate_wf_spin
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2017-07-14 19:31:57 +00:00 |
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c46f4c5014
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Fixed truncate
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2017-07-14 14:15:34 +00:00 |
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ca1cdbe79a
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Fixed save_for_qmcpack
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2017-07-14 14:13:01 +00:00 |
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85862811ad
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Truncation in QMC and 4-idx
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2017-07-14 01:26:00 +00:00 |
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67da0834f5
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Correct annoying QMC bug
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2017-07-14 03:12:46 +02:00 |
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Thomas Applencourt
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0483b7c3a0
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Update EZFIO.cfg
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2017-07-12 18:50:15 -05:00 |
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51d42a2187
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Merge branch 'LCPQ-master'
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2017-07-12 23:59:40 +02:00 |
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Anthony Scemama
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f3b2bea214
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Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
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2017-07-12 23:58:45 +02:00 |
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2c8b68fada
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Merged QmcChem and qmcpack modules
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2017-07-12 23:47:44 +02:00 |
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64343b63a4
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Truncated wf a la QMC=Chem
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2017-07-12 23:44:37 +02:00 |
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31efb20a18
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Fixed mmap
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2017-07-12 23:23:46 +02:00 |
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Thomas Applencourt
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bc89110eaf
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Merge pull request #207 from scemama/master
Bug fix in mmap
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2017-07-12 13:39:45 -05:00 |
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e1e786033c
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-12 19:56:54 +02:00 |
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7842351f85
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Fixed bug in mmap
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2017-07-12 19:55:21 +02:00 |
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Thomas Applencourt
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10dd86c72e
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Update pseudo.bats
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2017-07-11 19:50:34 -05:00 |
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Thomas Applencourt
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79092e976e
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Workarroub BLAS-LAPCK error #53 or #51
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2017-07-11 19:39:18 -05:00 |
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Thomas Applencourt
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ed945404e8
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Remove comment
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2017-07-11 19:29:14 -05:00 |
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Thomas Applencourt
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6858762745
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Update hf.bats
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2017-07-11 19:17:51 -05:00 |
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3f6ea94fa3
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Added None flag in save_natorb
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2017-07-12 01:34:18 +02:00 |
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Thomas Applencourt
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83dc0420a0
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Update EZFIO.cfg
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2017-07-11 17:15:11 -05:00 |
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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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676aea2dfd
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Fixed ao_ortho_canonical
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2017-07-05 13:00:19 +02:00 |
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3b99dd60aa
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Added qmc_create_wf.irp.f
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2017-07-05 12:58:12 +02:00 |
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703ea08146
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Fixed bug in xyz file
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2017-07-05 12:57:26 +02:00 |
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fea4176820
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save
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2017-07-03 15:31:03 +02:00 |
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