Thomas Applencourt
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e08bc59742
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Update README.md
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2016-02-03 17:56:48 +01:00 |
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Thomas Applencourt
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0dbd2ad08b
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Update qp_convert_qmcpack_from_ezfio.py
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2016-02-03 17:46:14 +01:00 |
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Anthony Scemama
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56ec2abe21
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Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
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2016-02-03 00:45:12 +01:00 |
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d94138cfed
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Corrected bug when writing pseudo to EZFIO
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2016-02-03 00:37:03 +01:00 |
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ccc061fbeb
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Introduced MR-CEPA. Not working yet
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2016-01-28 14:50:24 +01:00 |
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9d3900c7ee
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qp_module is now case insensitive
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2016-01-27 17:15:57 +01:00 |
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Anthony Scemama
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3fad040590
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Merge pull request #131 from scemama/master
Calculations in Spherical coordinates
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2016-01-27 17:03:20 +01:00 |
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434c1d1e61
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Updated tests in Spherical AOs
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2016-01-27 00:50:45 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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Anthony Scemama
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1ae417c08f
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Merge pull request #129 from scemama/master
Cleaning between merges
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2016-01-26 15:27:19 +01:00 |
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6162685051
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Corrected qp_print_basis
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2016-01-26 15:17:25 +01:00 |
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e2836ee5e0
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Merge branch 'LCPQ-master'
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2016-01-26 15:08:24 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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6361e1bf9c
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Merge thomas
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2016-01-26 15:05:46 +01:00 |
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646b22ca38
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Merge branch 'scemama-master'
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2016-01-26 14:43:29 +01:00 |
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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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Anthony Scemama
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e46ff1e2fd
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README.md
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2016-01-26 01:40:14 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
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2016-01-26 01:08:07 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +01:00 |
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4696e3d5a9
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Pseudo in OCaml
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2016-01-25 15:44:15 +01:00 |
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ef81bcb0b4
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Corrected
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2016-01-19 17:35:32 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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Anthony Scemama
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91dd73d115
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Merge pull request #126 from scemama/master
Level shift was deactivated
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2016-01-19 08:06:23 -06:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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Anthony Scemama
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8d7de4d78f
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Merge pull request #125 from TApplencourt/master
Split pseudo and all electron basis set
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2016-01-15 09:39:39 -06:00 |
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TApplencourt
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8d4555fb0c
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Merge branch 'LCPQ-master'
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2016-01-15 16:34:00 +01:00 |
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TApplencourt
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ce5f39873b
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Empty line...
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2016-01-15 16:33:50 +01:00 |
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TApplencourt
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8818ef929e
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Fix merging problem
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2016-01-15 16:29:44 +01:00 |
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TApplencourt
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a2eb71bb27
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Restor EMSL be dowloand in LCPQ
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2016-01-15 16:27:43 +01:00 |
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TApplencourt
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b1190ec106
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Beter convert qmcpack
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2016-01-15 16:27:02 +01:00 |
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TApplencourt
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7be215fb43
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Add qmcpack pack converter
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2016-01-15 15:19:40 +01:00 |
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TApplencourt
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377831ff6f
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Add qmcpack pack converter
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2016-01-15 11:52:32 +01:00 |
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TApplencourt
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70aeadfe54
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Fancy
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2016-01-15 10:59:21 +01:00 |
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TApplencourt
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9147569122
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Chance qp.bats for new basis set usage
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2016-01-15 10:56:34 +01:00 |
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TApplencourt
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6f0fb8dad0
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Working with the new emsl
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2016-01-15 10:26:42 +01:00 |
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Anthony Scemama
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099c589d78
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Merge pull request #123 from scemama/master
Using normalized AOs now
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2016-01-14 12:45:22 -06:00 |
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42613a384f
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install_ocaml.sh corrected
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2016-01-14 18:15:54 +01:00 |
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TApplencourt
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643b3d1cec
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Add missing $
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2016-01-14 17:59:56 +01:00 |
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TApplencourt
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63315d459c
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Beter version handle
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2016-01-14 17:47:18 +01:00 |
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Thomas Applencourt
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626f4aafbd
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Merge pull request #32 from scemama/master
Renamed test in tests
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2016-01-14 17:42:16 +01:00 |
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c2ae5bf131
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Renamed test in tests
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2016-01-14 17:12:37 +01:00 |
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Thomas Applencourt
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eae5729c85
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Merge pull request #31 from scemama/master
Merge with Scema
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2016-01-14 17:05:16 +01:00 |
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391c7b3362
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source quantum_package.rc in travis
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2016-01-14 17:03:55 +01:00 |
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TApplencourt
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acd7918e8e
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Merge branch 'scemama-master'
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2016-01-14 17:01:01 +01:00 |
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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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TApplencourt
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d8fa797cf8
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Add basis set in qp
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2016-01-14 15:17:57 +01:00 |
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