Kevin Gasperich
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11ad53d1b0
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put complex mo coef back into converter
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2020-05-11 15:59:27 -05:00 |
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Kevin Gasperich
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d58bf16961
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twist units in nexus script
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2020-05-08 16:49:04 -05:00 |
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Kevin Gasperich
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3e8404901c
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Merge pull request #1 from QuantumPackage/features_kpts
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2020-05-07 17:32:21 -05:00 |
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Kevin Gasperich
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6c64747bcb
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fixed attributes
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2020-05-07 17:30:53 -05:00 |
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Kevin Gasperich
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95294eaf14
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minor fixes in davidson
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2020-05-07 17:29:16 -05:00 |
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Kevin Gasperich
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c120ccf523
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more error checking
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2020-05-07 17:27:32 -05:00 |
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Kevin Gasperich
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e2802ea5b9
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separate allocation calls for debugging
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2020-05-07 17:25:08 -05:00 |
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Kevin Gasperich
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4e199be01a
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minor converter cleanup
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2020-04-27 14:44:38 -05:00 |
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Kevin Gasperich
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3baf71974d
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separate d1 kpts
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2020-04-27 14:32:40 -05:00 |
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Kevin Gasperich
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735e4d591b
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testing get_d1
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2020-04-24 12:18:40 -05:00 |
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Kevin Gasperich
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882dd0f2b1
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selection d1 simplification
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2020-04-24 09:52:28 -05:00 |
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Kevin Gasperich
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8479bed7a5
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working on molecule converter
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2020-04-24 09:48:19 -05:00 |
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Kevin Gasperich
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12e9c88d71
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fixed array size
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2020-04-16 09:06:29 -05:00 |
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Kevin Gasperich
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29752ccb60
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ban excitations that don't conserve momentum
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2020-04-13 14:23:12 -05:00 |
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Kevin Gasperich
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a00266d1b9
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get_ints_kpts
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2020-04-10 14:16:57 -05:00 |
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Kevin Gasperich
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0d50e067bd
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fixed incorrect function call
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2020-04-10 13:32:37 -05:00 |
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Kevin Gasperich
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16d3f8b6d0
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debugging
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2020-04-08 11:12:27 -05:00 |
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Kevin Gasperich
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b41e556b9d
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added provider for total ref bitmask energy (with nuc. repulsion)
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2020-04-07 14:28:32 -05:00 |
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Kevin Gasperich
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f32dc836a8
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fixed array assignment for complex nos
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2020-04-07 13:26:15 -05:00 |
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f011ca845e
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fixed mo_coef_complex_kpts
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2020-04-07 09:25:16 -05:00 |
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13995ab02b
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Clean ZMQ termination
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2020-04-06 09:28:38 -05:00 |
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Kevin Gasperich
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b749313762
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started kpts nos
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2020-04-03 14:49:11 -05:00 |
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Kevin Gasperich
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cea311077c
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more information printed in case of error
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2020-04-03 10:24:06 -05:00 |
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Kevin Gasperich
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b2a928f022
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fixed complex dist davidson (zmq)
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2020-04-03 10:23:35 -05:00 |
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Kevin Gasperich
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1e2a8455d3
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converter fixes
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2020-04-02 10:04:54 -05:00 |
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Kevin Gasperich
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338f9ca2f8
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updated nexus converter
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2020-04-01 19:45:39 -05:00 |
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Kevin Gasperich
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5fee067556
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escape newline in nexus script
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2020-03-31 14:38:23 -05:00 |
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Kevin Gasperich
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ee40465648
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kpt loop range in nexus script
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2020-03-31 14:32:26 -05:00 |
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Kevin Gasperich
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1efe61efd0
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nexus script to generate pyscf input with twists
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2020-03-31 14:24:32 -05:00 |
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Kevin Gasperich
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1277f78d72
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updated converter
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2020-03-31 14:20:20 -05:00 |
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Kevin Gasperich
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4a31254d6b
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fixed AO/MO mistake in bitmask
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2020-03-27 11:29:24 -05:00 |
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Kevin Gasperich
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f17b36c3e4
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Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts
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2020-03-26 16:48:56 -05:00 |
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Kevin Gasperich
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2845b1c8ea
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fixed mpi double include
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2020-03-26 16:46:52 -05:00 |
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Kevin Gasperich
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9ddd8f5e7d
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explicit types
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2020-03-26 15:36:15 -05:00 |
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Kevin Gasperich
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437846e4d2
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printing
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2020-03-26 11:46:32 -05:00 |
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Kevin Gasperich
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9fa523fe66
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fixed kpts cipsi
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2020-03-26 11:30:15 -05:00 |
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Kevin Gasperich
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e638a640f0
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problem with 1rdm kpts
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2020-03-24 16:43:04 -05:00 |
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Kevin Gasperich
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92f321e594
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ci kpts
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2020-03-24 09:54:48 -05:00 |
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Kevin Gasperich
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8c68369a3b
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debugging
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2020-03-23 08:05:27 -05:00 |
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Kevin Gasperich
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2371bdf9a3
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kpts diag
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2020-03-20 14:20:04 -05:00 |
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Kevin Gasperich
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d0fe9aad4f
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scf kpts
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2020-03-20 12:22:10 -05:00 |
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Kevin Gasperich
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a0eb1d34db
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scf kpts
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2020-03-18 16:30:27 -05:00 |
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Kevin Gasperich
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380cbdcbb5
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working on scf kpts
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2020-03-18 15:55:53 -05:00 |
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Kevin Gasperich
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84531d8021
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working on kpts
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2020-03-17 17:57:56 -05:00 |
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Kevin Gasperich
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92294cf973
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cleaner ao ortho canonical for kpts
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2020-03-17 10:30:34 -05:00 |
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Kevin Gasperich
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70cfbbd631
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ao ortho kpts
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2020-03-16 16:35:35 -05:00 |
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Kevin Gasperich
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38337eb0dc
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notes
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2020-03-16 13:22:33 -05:00 |
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Kevin Gasperich
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13f685722d
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small converter patch
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2020-03-16 13:17:36 -05:00 |
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Kevin Gasperich
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3ebad92f76
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complex hf bitmask
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2020-03-16 12:10:15 -05:00 |
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Kevin Gasperich
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c79240962c
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Merge pull request #93 from QuantumPackage/features_periodic
fixed complex/real bug
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2020-03-16 11:54:57 -05:00 |
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