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Commit Graph

2461 Commits

Author SHA1 Message Date
8ff6ab4c89 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 19:44:07 +02:00
3764b2b45d Strating to remove Core 2017-08-18 19:43:52 +02:00
8523096a90 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
aa392551f9 Fix ZMQ installation problem 2017-08-18 14:45:04 +02:00
6c7d768730 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 11:18:58 +02:00
7e39392fbf Fixed travis 2017-08-15 18:41:25 +02:00
26c03c052f N_int_max changed 2017-08-12 14:49:16 +02:00
586c5e3435 Working on aux basis 2017-07-25 16:09:19 +02:00
c44a660a97 Fixed pseudo in gamess file 2017-07-24 16:26:01 +02:00
76f6de92fd Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 23:04:23 +02:00
4bfd6de1bf Merge branch 'LCPQ-master' 2017-07-22 23:03:40 +02:00
7aa81feb5f Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-07-22 23:03:30 +02:00
f3ceac1fd9 Working on GPI2 2017-07-22 13:33:28 +02:00
b4b1d23f64 Fixed gaspi_command 2017-07-22 13:16:12 +02:00
fe76bd313a Changed mpirun into gaspi_run 2017-07-22 12:52:05 +02:00
4845b14fdc Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:48 +02:00
24b9348626 Fixed path problem 2017-07-22 12:50:44 +02:00
1b801590f3 Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:15 +02:00
18f2145b3f Added mpirun in OCaml 2017-07-22 12:50:11 +02:00
872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00
e77c7a5244 Increase precision in MOs for qmcpack 2017-07-19 23:35:00 +00:00
a5d16ebe29 Fixed OCaml 2017-07-18 15:07:23 +02:00
7bb54e2a43 Working on MPI 2017-07-17 23:33:42 +02:00
Thomas Applencourt
6c99b7aad1 Update README.md 2017-07-17 08:54:47 -05:00
Thomas Applencourt
68da8654fc Update README.md 2017-07-17 08:53:49 -05:00
Thomas Applencourt
c56c48ba6e Update Element.mli 2017-07-17 08:37:18 -05:00
Thomas Applencourt
94893acab6 Add Pt in Element.ml 2017-07-17 08:33:26 -05:00
Anthony Scemama
cdd3d360c7 QMCPACK (#210)
* Removed qmcpack

* Solved bug for large calculations

* Fixed QMCPACK interface
2017-07-15 18:09:56 +02:00
ce35cfe2bb Merge branch 'LCPQ-master' 2017-07-15 18:08:13 +02:00
23ab125883 Fixed QMCPACK interface 2017-07-15 18:06:20 +02:00
6ff6a031ae Merge branch 'master' of github.com:scemama/quantum_package 2017-07-15 18:03:21 +02:00
Thomas Applencourt
a8edfa0490 Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:52:27 -05:00
Thomas Applencourt
68e9657a7a Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:47:55 -05:00
Thomas Applencourt
660b959362 Update qp_print_basis.ml 2017-07-14 22:28:31 -05:00
Thomas Applencourt
1a2e605d08 Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 22:27:35 -05:00
Thomas Applencourt
8c341dde9e Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 20:09:13 -05:00
Thomas Applencourt
edcfa8be85 Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
2017-07-14 19:38:41 -05:00
Thomas Applencourt
727b79bcab Update qp_convert_qmcpack_to_ezfio.py 2017-07-14 19:20:10 -05:00
2beeb454a4 Solved bug for large calculations 2017-07-15 01:44:42 +02:00
e7b61d6f7b Merge eos:quantum_package 2017-07-15 01:23:21 +02:00
ac0a0ff186 Solved bug for large calculations 2017-07-15 01:02:13 +02:00
90abc27d62 Removed qmcpack 2017-07-15 00:42:22 +02:00
24725e60e6 Removed memory bottleneck 2017-07-14 21:49:32 +00:00
5906cb5ac3 Fixed truncate_wf_spin 2017-07-14 19:31:57 +00:00
c46f4c5014 Fixed truncate 2017-07-14 14:15:34 +00:00
ca1cdbe79a Fixed save_for_qmcpack 2017-07-14 14:13:01 +00:00
85862811ad Truncation in QMC and 4-idx 2017-07-14 01:26:00 +00:00
67da0834f5 Correct annoying QMC bug 2017-07-14 03:12:46 +02:00
Thomas Applencourt
0483b7c3a0 Update EZFIO.cfg 2017-07-12 18:50:15 -05:00
51d42a2187 Merge branch 'LCPQ-master' 2017-07-12 23:59:40 +02:00