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12c7bcf99d
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Robots.txt
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2014-09-18 10:04:00 +02:00 |
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ad9107ec85
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Working on the basis set in xyz->ezfio
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2014-09-17 23:47:13 +02:00 |
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6955bbe816
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Modifying qp_create_ezfio_from_xyz.ml
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2014-09-17 22:15:39 +02:00 |
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61d54ffbfc
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Added Long_basis in ocaml
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2014-09-17 14:57:28 +02:00 |
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5ec739084a
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Lazy evaluation of bit_kind_size
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2014-09-17 12:34:31 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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a4688e7500
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Bitmasks OK
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2014-09-17 00:39:21 +02:00 |
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5deb211473
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Renaming of ocaml modules with capital letters
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2014-09-16 23:17:22 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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7a9316df55
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Corrected create_ezfio_from_xyz.ml
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2014-09-10 15:11:40 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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19fbdd88c6
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Added set_mo_class ocaml script
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2014-08-26 15:31:16 +02:00 |
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caafe823be
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Added Molecule.of_xyz_file
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2014-08-26 14:39:23 +02:00 |
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9bffc0883b
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
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ef7f80016c
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Some utilities for input
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2014-08-23 17:07:47 +02:00 |
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0cdae777d5
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Function to read the basis of an element
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2014-08-23 16:18:19 +02:00 |
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256efa75b8
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Added GTOs in Ocaml
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2014-08-13 17:54:32 +02:00 |
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7c8a66c6e9
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Added cc-pVDZ basis set and periodic table data
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2014-08-13 16:00:52 +02:00 |
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