 Anthony Scemama
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
|
Anthony Scemama
|
485ffb4bef
|
ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
|
Anthony Scemama
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
|
Anthony Scemama
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
|
Anthony Scemama
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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +02:00 |
|
Anthony Scemama
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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 |
|
Anthony Scemama
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d1c9f179bc
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OCaml 4.04
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2017-08-18 19:48:22 +02:00 |
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Anthony Scemama
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996f46d630
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 19:47:04 +02:00 |
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Anthony Scemama
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2244411e0c
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Merge branch 'LCPQ-master'
Conflicts:
install/scripts/install_ocaml.sh
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2017-08-18 19:46:54 +02:00 |
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Anthony Scemama
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c45c393983
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2017-08-18 19:44:40 +02:00 |
|
Anthony Scemama
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8ff6ab4c89
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 19:44:07 +02:00 |
|
Anthony Scemama
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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 |
|
Anthony Scemama
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8523096a90
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Modified for ocaml 4.04
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2017-08-18 18:28:33 +02:00 |
Anthony Scemama
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b0ff7d934d
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Update install_ocaml.sh
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2017-08-18 15:52:54 +02:00 |
|
Anthony Scemama
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f754d5917b
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Update install_ocaml.sh
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2017-08-18 15:20:24 +02:00 |
|
Anthony Scemama
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16d981e9ee
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Fix ZMQ installation problem
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2017-08-18 15:07:54 +02:00 |
|
Anthony Scemama
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fc479f59a6
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Fix ZMQ installation problem
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2017-08-18 14:47:11 +02:00 |
|
Anthony Scemama
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aa392551f9
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Fix ZMQ installation problem
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2017-08-18 14:45:04 +02:00 |
|
Anthony Scemama
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876411cb61
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Using OCaml 4.02.3
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2017-08-18 14:09:48 +02:00 |
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Anthony Scemama
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3f08cc93a2
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Using OCaml 4.02.3
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2017-08-18 13:46:40 +02:00 |
|
Anthony Scemama
|
9c19b63f6a
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Try to pin to ocaml 4.02.1
|
2017-08-18 12:45:43 +02:00 |
|
Anthony Scemama
|
6c7d768730
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 11:18:58 +02:00 |
|
Anthony Scemama
|
7e39392fbf
|
Fixed travis
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2017-08-15 18:41:25 +02:00 |
|
Anthony Scemama
|
f5f5c13264
|
fixed travis
|
2017-08-15 18:40:28 +02:00 |
|
Anthony Scemama
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
Anthony Scemama
|
26c03c052f
|
N_int_max changed
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2017-08-12 14:49:16 +02:00 |
|
Anthony Scemama
|
586c5e3435
|
Working on aux basis
|
2017-07-25 16:09:19 +02:00 |
|
Anthony Scemama
|
c44a660a97
|
Fixed pseudo in gamess file
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2017-07-24 16:26:01 +02:00 |
|
Anthony Scemama
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76f6de92fd
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 23:04:23 +02:00 |
|
Anthony Scemama
|
4bfd6de1bf
|
Merge branch 'LCPQ-master'
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2017-07-22 23:03:40 +02:00 |
|
Anthony Scemama
|
7aa81feb5f
|
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
|
2017-07-22 23:03:30 +02:00 |
|
Anthony Scemama
|
f3ceac1fd9
|
Working on GPI2
|
2017-07-22 13:33:28 +02:00 |
|
Anthony Scemama
|
b4b1d23f64
|
Fixed gaspi_command
|
2017-07-22 13:16:12 +02:00 |
|
Anthony Scemama
|
fe76bd313a
|
Changed mpirun into gaspi_run
|
2017-07-22 12:52:05 +02:00 |
|
Anthony Scemama
|
4845b14fdc
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:48 +02:00 |
|
Anthony Scemama
|
24b9348626
|
Fixed path problem
|
2017-07-22 12:50:44 +02:00 |
|
Anthony Scemama
|
1b801590f3
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:15 +02:00 |
|
Anthony Scemama
|
18f2145b3f
|
Added mpirun in OCaml
|
2017-07-22 12:50:11 +02:00 |
|
Anthony Scemama
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
|
Anthony Scemama
|
e77c7a5244
|
Increase precision in MOs for qmcpack
|
2017-07-19 23:35:00 +00:00 |
|
Anthony Scemama
|
a5d16ebe29
|
Fixed OCaml
|
2017-07-18 15:07:23 +02:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
ce35cfe2bb
|
Merge branch 'LCPQ-master'
|
2017-07-15 18:08:13 +02:00 |
|
Anthony Scemama
|
23ab125883
|
Fixed QMCPACK interface
|
2017-07-15 18:06:20 +02:00 |
|
Anthony Scemama
|
6ff6a031ae
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-15 18:03:21 +02:00 |