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792288600d
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Minor changes
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2018-01-05 15:31:08 +01:00 |
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ee8d6db3c1
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Correct end of line in basis file
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2017-12-29 16:06:35 +01:00 |
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49d85cf27c
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State-average weights and Zsh fix
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2017-12-21 22:59:27 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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f448c37461
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Overlap of multiple states
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2017-11-30 18:01:27 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
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Fixed CISD
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2017-11-29 10:06:55 +01:00 |
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d680c85b8c
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Parallelism OK
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2017-11-28 15:51:21 +01:00 |
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68967d2101
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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
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2017-11-27 17:18:14 +01:00 |
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |
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514b13bc2f
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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
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2017-11-24 01:02:53 +01:00 |
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334f165ff1
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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31557a1180
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Bohr possible in xyz
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2017-11-20 12:25:12 +01:00 |
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9776667a3a
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README
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2017-09-20 12:48:37 +02:00 |
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f3501a2eda
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Added qp_find_pi_space.ml
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2017-09-19 18:59:32 +02:00 |
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873112cb84
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Fixed overlap in Ocaml
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2017-09-14 19:35:38 +02:00 |
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7c8f56bd06
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Fixed qp_overlap_of_wf.ml
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2017-09-14 18:39:40 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +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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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +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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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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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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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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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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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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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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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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bbb2c925b8
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Typo
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2017-07-11 07:18:59 +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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7eb7e2134a
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Working on dressing
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2017-06-20 19:26:14 +02:00 |
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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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7a2acd04ea
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Errors in QPtypes
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2017-06-13 13:25:33 +02:00 |
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e986a3cd44
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Introduced mo_class in EZFIO
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2017-06-13 12:20:55 +02:00 |
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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
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2017-05-31 23:47:18 +02:00 |
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