Emmanuel Giner
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51cf96a506
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added mu_of_r
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2020-04-07 11:01:24 +02:00 |
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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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Emmanuel Giner
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c4ded9dcfb
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added basis correction and test
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2020-04-06 15:06:16 +02:00 |
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Emmanuel Giner
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659d095a56
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Merge pull request #100 from QuantumPackage/dev
Dev
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2020-04-06 00:52:26 +02:00 |
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7239f5a5b8
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Clean ZMQ termination
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2020-04-06 00:37:52 +02:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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Emmanuel Giner LCT
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6db77c320b
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parallel sections for dft_utils_in_r
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2020-04-05 13:58:17 +02:00 |
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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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Emmanuel Giner
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408af98512
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renaming in functionals/sr_pbe.irp.f
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2020-04-02 16:24:33 +02:00 |
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9c9b219aba
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Merge pull request #98 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-04-02 16:17:27 +02:00 |
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Emmanuel Giner
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25102d79a3
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fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
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2020-04-02 14:22:01 +02:00 |
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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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Emmanuel Giner LCT
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7ea6226a47
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Merge branch 'dev' into cleaning_dft
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2020-03-31 19:03:41 +02:00 |
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Emmanuel Giner LCT
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4fa1cdd4d2
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Better regexp fon non-ascii files
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2020-03-31 19:02:03 +02:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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Emmanuel Giner
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b85f60627f
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cleaning in functionals
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2020-03-31 14:25:01 +02:00 |
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Emmanuel Giner
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506f1cb094
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modified pbe.irp.f
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2020-03-31 14:13:49 +02:00 |
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Emmanuel Giner
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7bd7b6294c
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removed small bug
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2020-03-30 19:30:29 +02:00 |
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Emmanuel Giner
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063720a6b7
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Merge remote-tracking branch 'origin/dev' into cleaning_dft
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2020-03-30 18:34:03 +02:00 |
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Emmanuel Giner
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f4fa819249
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cleaning in dft
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2020-03-30 17:40:24 +02:00 |
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Emmanuel Giner
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9d2d00f040
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more cleaning in functionals
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2020-03-30 16:00:50 +02:00 |
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Emmanuel Giner
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192854f771
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minor cleaning in dft_utils_in_r
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2020-03-27 18:06:31 +01:00 |
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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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Emmanuel Giner
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0a6ad5f6de
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removed stupid bug in src/dft_utils_one_e/utils.irp.f
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2020-03-27 14:34:38 +01:00 |
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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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Emmanuel Giner
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f51aa26d2b
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Bug seems fixed in casscf ... ?
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2020-03-25 16:13:26 +01:00 |
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Emmanuel Giner
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8f7e7ff264
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bug in CASSCF
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2020-03-25 16:01:20 +01:00 |
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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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Emmanuel Giner
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9ee67b928b
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2020-03-24 12:02:07 +01:00 |
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Emmanuel Giner
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bd51efc011
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added all_but_del_orb in a clean way
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2020-03-24 12:01:21 +01:00 |
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Emmanuel Giner
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4a527dc6a9
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added all_but_del_orb
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2020-03-24 11:56:37 +01:00 |
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b4d6ffeffa
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en - ne
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2020-03-24 09:32:16 +01:00 |
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82e184c516
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Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
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5b22246674
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fixed REPLACE file
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2020-03-24 09:04:42 +01:00 |
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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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Emmanuel Giner
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50123076a0
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cleaning and renamed a lot of stuffs in dft and density matrices
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2020-03-23 01:19:30 +01:00 |
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Emmanuel Giner
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26474d9c46
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cleaning in dft_utils_in_r
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2020-03-22 21:59:21 +01:00 |
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Emmanuel Giner
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6d0bcd96ed
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removed some useless cas_dft_one_e_dm
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2020-03-22 20:46:13 +01:00 |
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