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80956939a0
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Added basis sets
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2014-10-08 09:31:59 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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17c71c3162
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Selectors and generators default -> 0.999 of norm
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2014-09-06 01:04:48 +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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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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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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2f3c451a4e
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Updated input files with atom labels
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2014-04-11 01:56:30 +02:00 |
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7ed4489fe1
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Tests more general
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2014-04-07 22:47:34 +02:00 |
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346731bddc
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Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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de6af26a8b
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Makefile in data/inputs corrected
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2014-04-07 09:21:53 +02:00 |
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550547e54b
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Added checked inputs for tests.
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2014-04-07 00:39:18 +02:00 |
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796394d798
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Bugs in unarchive EZFIO
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2014-04-05 01:07:42 +02:00 |
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99b4de3939
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Archive and unarchive EZFIO input files works
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2014-04-04 01:34:33 +02:00 |
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c7768ba335
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Added MD5 archive script for test input files
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2014-04-03 17:43:50 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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