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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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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 |
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +02:00 |
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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 |
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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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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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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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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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 |
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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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3f08cc93a2
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Using OCaml 4.02.3
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2017-08-18 13:46:40 +02:00 |
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9c19b63f6a
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Try to pin to ocaml 4.02.1
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2017-08-18 12:45:43 +02:00 |
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6c7d768730
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-08-18 11:18:58 +02:00 |
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7e39392fbf
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Fixed travis
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2017-08-15 18:41:25 +02:00 |
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f5f5c13264
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fixed travis
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2017-08-15 18:40:28 +02:00 |
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631ef5b54c
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Fixed GPI2
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2017-08-15 17:56:23 +02:00 |
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26c03c052f
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N_int_max changed
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2017-08-12 14:49:16 +02:00 |
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586c5e3435
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Working on aux basis
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2017-07-25 16:09:19 +02:00 |
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c44a660a97
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Fixed pseudo in gamess file
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2017-07-24 16:26:01 +02:00 |
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76f6de92fd
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 23:04:23 +02:00 |
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4bfd6de1bf
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Merge branch 'LCPQ-master'
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2017-07-22 23:03:40 +02:00 |
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7aa81feb5f
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2017-07-22 23:03:30 +02:00 |
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f3ceac1fd9
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Working on GPI2
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2017-07-22 13:33:28 +02:00 |
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b4b1d23f64
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Fixed gaspi_command
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2017-07-22 13:16:12 +02:00 |
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fe76bd313a
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Changed mpirun into gaspi_run
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2017-07-22 12:52:05 +02:00 |
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4845b14fdc
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:48 +02:00 |
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24b9348626
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Fixed path problem
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2017-07-22 12:50:44 +02:00 |
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1b801590f3
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:15 +02:00 |
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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
|
2017-07-17 23:33:42 +02:00 |
|
Thomas Applencourt
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6c99b7aad1
|
Update README.md
|
2017-07-17 08:54:47 -05:00 |
|
Thomas Applencourt
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68da8654fc
|
Update README.md
|
2017-07-17 08:53:49 -05:00 |
|
Thomas Applencourt
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c56c48ba6e
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Update Element.mli
|
2017-07-17 08:37:18 -05:00 |
|
Thomas Applencourt
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94893acab6
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Add Pt in Element.ml
|
2017-07-17 08:33:26 -05:00 |
|
Anthony Scemama
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cdd3d360c7
|
QMCPACK (#210)
* Removed qmcpack
* Solved bug for large calculations
* Fixed QMCPACK interface
|
2017-07-15 18:09:56 +02:00 |
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ce35cfe2bb
|
Merge branch 'LCPQ-master'
|
2017-07-15 18:08:13 +02:00 |
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23ab125883
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Fixed QMCPACK interface
|
2017-07-15 18:06:20 +02:00 |
|
