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e837d7d2ad
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Compiles
|
2017-12-18 14:31:45 +01:00 |
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864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
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0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |
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f448c37461
|
Overlap of multiple states
|
2017-11-30 18:01:27 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
|
2017-11-29 19:10:27 +01:00 |
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4a7a80679b
|
Control in put/get
|
2017-11-29 13:53:24 +01:00 |
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140a8e30fd
|
Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
|
Fixed CISD
|
2017-11-29 10:06:55 +01:00 |
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d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +01:00 |
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68967d2101
|
Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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fa7505ceca
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Fixed qp_run
|
2017-11-27 17:18:14 +01:00 |
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5fcb1e455e
|
FIxed travis
|
2017-11-27 16:31:00 +01:00 |
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514b13bc2f
|
Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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9a0654c17d
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Error messages
|
2017-11-24 01:02:53 +01:00 |
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334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
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31557a1180
|
Bohr possible in xyz
|
2017-11-20 12:25:12 +01:00 |
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9776667a3a
|
README
|
2017-09-20 12:48:37 +02:00 |
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f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
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873112cb84
|
Fixed overlap in Ocaml
|
2017-09-14 19:35:38 +02:00 |
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|
7c8f56bd06
|
Fixed qp_overlap_of_wf.ml
|
2017-09-14 18:39:40 +02:00 |
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|
2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
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|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
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|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
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|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
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5ba33d3630
|
Updated Git.ml
|
2017-09-01 14:34:53 +02:00 |
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3764b2b45d
|
Strating to remove Core
|
2017-08-18 19:43:52 +02:00 |
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8523096a90
|
Modified for ocaml 4.04
|
2017-08-18 18:28:33 +02:00 |
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|
586c5e3435
|
Working on aux basis
|
2017-07-25 16:09:19 +02:00 |
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76f6de92fd
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 23:04:23 +02:00 |
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|
4bfd6de1bf
|
Merge branch 'LCPQ-master'
|
2017-07-22 23:03:40 +02:00 |
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|
b4b1d23f64
|
Fixed gaspi_command
|
2017-07-22 13:16:12 +02:00 |
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|
fe76bd313a
|
Changed mpirun into gaspi_run
|
2017-07-22 12:52:05 +02:00 |
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|
18f2145b3f
|
Added mpirun in OCaml
|
2017-07-22 12:50:11 +02:00 |
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|
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
|
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 |
|
Thomas Applencourt
|
660b959362
|
Update qp_print_basis.ml
|
2017-07-14 22:28:31 -05:00 |
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|
|
bbb2c925b8
|
Typo
|
2017-07-11 07:18:59 +02:00 |
|
|
|
703ea08146
|
Fixed bug in xyz file
|
2017-07-05 12:57:26 +02:00 |
|
|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
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|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
|
|
7a2acd04ea
|
Errors in QPtypes
|
2017-06-13 13:25:33 +02:00 |
|
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
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|
|
673747d530
|
Changed Primitive.ml into GaussianPrimitive.ml
|
2017-05-31 23:47:18 +02:00 |
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|
|
4b0021d47f
|
Fixed CASSD
|
2017-05-31 01:12:06 +02:00 |
|
|
|
0d0cc77de1
|
XYZError
|
2017-05-30 23:27:25 +02:00 |
|
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|
0ae7dfc224
|
Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
|
|
|
ea70831a90
|
Fixed assert
|
2017-05-18 14:36:06 +02:00 |
|
