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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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be4baee2e8
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Now ocaml compiles again
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2014-11-12 21:58:13 +01:00 |
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a700718078
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qp_edit fails better
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2014-11-12 17:17:44 +01:00 |
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57b3a7702b
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Determinants are read from rst file
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2014-11-03 15:37:02 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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dbe4ecee18
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Prepare for documentation
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2014-10-27 01:23:04 +01:00 |
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ff30a9d501
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Cleaning
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2014-10-27 01:14:18 +01:00 |
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0a9de3c23a
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
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de9ad72f8b
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Bug in molecule creation corrected
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2014-10-24 12:43:23 +02:00 |
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5bbdbb6ec5
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Improved setup scripts to auto-install curl and m4
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2014-10-23 22:40:21 +02:00 |
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72e59ec688
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Improved makefile
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2014-10-10 00:33:32 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
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287a2b1ef3
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Added ocaml/opam install in setup_environment.sh
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2014-10-07 14:45:44 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +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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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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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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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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