Francois Coppens
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81f5696950
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Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25
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2021-07-19 16:15:28 +02:00 |
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vijay gopal chilkuri
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4e31dc4ac4
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Added Tests block and set the noexport tags. #25
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2021-07-19 17:34:47 +05:30 |
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vijay gopal chilkuri
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897eb3f34e
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Added call to generate_f_interface in template. #25
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2021-07-19 17:31:34 +05:30 |
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vijay gopal chilkuri
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6c2866967d
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Added call to generate_c_interface in template. #25
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2021-07-19 17:31:11 +05:30 |
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vijay gopal chilkuri
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36e414aacd
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Added call to generate_c_header to template. #25
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2021-07-19 17:30:10 +05:30 |
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vijay gopal chilkuri
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b0fd86db40
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Added missing org file. #25
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2021-07-19 15:31:07 +05:30 |
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vijay gopal chilkuri
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269f8d33d2
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Added template org file for Francois. #25
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2021-07-19 15:29:32 +05:30 |
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Francois Coppens
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f873b36213
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First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels.
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2021-07-19 09:55:58 +02:00 |
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c8cad59922
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Added Fortran interfaces
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2021-07-19 09:26:05 +02:00 |
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cdf92e2464
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Added AO_factor to AOs
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2021-07-13 09:54:43 +02:00 |
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75a93d12c6
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Added AO polynomials
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2021-07-12 15:04:21 +02:00 |
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fba34e4982
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Addd AO functions
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2021-07-09 00:45:17 +02:00 |
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e8a5103c92
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Changed order of indices in AOs
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2021-07-08 19:25:15 +02:00 |
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e39a27db08
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Merge pull request #23 from v1j4y/jastrow_vj
Jastrow Factor
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2021-07-08 08:57:48 +02:00 |
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vijay gopal chilkuri
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af978e1b03
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Everything good. Ready for merge. #22
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2021-07-08 12:22:28 +05:30 |
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vijay gopal chilkuri
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45bc54d0f9
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Reinstated tests for een_rescaled_n. #22
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2021-07-08 12:11:26 +05:30 |
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vijay gopal chilkuri
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bcba93ee7e
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Reinstated tests for een_rescaled_e. #22
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2021-07-08 12:09:22 +05:30 |
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vijay gopal chilkuri
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c8aef0d9ac
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Reinstated tests for factor_en_deriv_e. #22
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2021-07-08 12:07:13 +05:30 |
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vijay gopal chilkuri
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2cd5a31cba
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Fixed bug in type_nucl_vector dim. #22
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2021-07-08 12:03:42 +05:30 |
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vijay gopal chilkuri
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672f0e771c
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Fixed bug in factor_en. #22
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2021-07-08 11:58:46 +05:30 |
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vijay gopal chilkuri
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be341f3afd
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Reinstated tests for factor_en. #22
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2021-07-08 11:53:13 +05:30 |
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vijay gopal chilkuri
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0575638e5b
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Reinstate tests for factor_ee_deriv_e. #22
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2021-07-08 11:49:52 +05:30 |
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vijay gopal chilkuri
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0342449621
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Reinstate tests for factor_ee. #22
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2021-07-08 11:41:32 +05:30 |
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vijay gopal chilkuri
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371b943aac
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Fixed some bugs in aord_vector dims. #22
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2021-07-08 11:36:47 +05:30 |
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vijay gopal chilkuri
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dcff0cf4b4
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Fixed bug in bord_vector dimension. #22
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2021-07-08 11:30:07 +05:30 |
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vijay gopal chilkuri
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1821089880
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Testing IX. #22
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2021-07-08 11:10:10 +05:30 |
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vijay gopal chilkuri
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c838dabe3c
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Fix for type_nucl_vector. #22
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2021-07-08 10:59:24 +05:30 |
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vijay gopal chilkuri
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b1d63752fb
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Fixed some warnings. #22
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2021-07-08 10:40:24 +05:30 |
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vijay gopal chilkuri
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751d918147
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Fixed size_t to int64_t. #22
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2021-07-08 10:28:15 +05:30 |
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vijay
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cf9c3c0e3d
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Merge branch 'master' into jastrow_vj
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2021-07-08 10:10:13 +05:30 |
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704fddc7a5
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-07-08 01:25:17 +02:00 |
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3ac753cc0a
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Debugging AOs
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2021-07-08 01:25:09 +02:00 |
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48855aa2ac
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-07-07 19:09:18 +02:00 |
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8710a14d5a
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Download test-suite.log as artifact
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2021-07-07 19:09:03 +02:00 |
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vijay gopal chilkuri
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0383b29b88
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Testing - VIII. #22
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2021-07-07 22:09:08 +05:30 |
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vijay gopal chilkuri
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a09c29eb64
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Testing - VII. #22
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2021-07-07 22:02:27 +05:30 |
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vijay gopal chilkuri
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0391efe5b8
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Testing - VI. #22
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2021-07-07 21:04:33 +05:30 |
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vijay gopal chilkuri
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c4b60c25f6
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Testing - V. #22
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2021-07-07 20:55:46 +05:30 |
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vijay gopal chilkuri
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e821fab575
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Testing - IV. #22
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2021-07-07 20:53:10 +05:30 |
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vijay gopal chilkuri
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49a3b3d414
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Testing - III. #22
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2021-07-07 20:48:49 +05:30 |
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vijay gopal chilkuri
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478ce7cc38
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Testing - II. #22
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2021-07-07 20:45:55 +05:30 |
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vijay gopal chilkuri
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22c8f01bab
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Testing. #22
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2021-07-07 20:41:25 +05:30 |
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vijay gopal chilkuri
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dce0d9373e
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Part 1 test. #22
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2021-07-07 20:30:19 +05:30 |
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vijay gopal chilkuri
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acf2dc217e
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Checking tests. #22
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2021-07-07 20:22:51 +05:30 |
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vijay gopal chilkuri
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1fb5615035
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Commented some tests. #22
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2021-07-07 20:17:45 +05:30 |
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vijay gopal chilkuri
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21937c1e36
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Activated all tests. #22
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2021-07-07 19:56:58 +05:30 |
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vijay gopal chilkuri
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9d46ed28c5
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Activated tests 1. #22
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2021-07-07 19:46:18 +05:30 |
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vijay gopal chilkuri
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48436607d6
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Activated header. #22
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2021-07-07 19:42:07 +05:30 |
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vijay gopal chilkuri
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852e12ce91
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Fixed names of argument lists. #22
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2021-07-07 19:37:58 +05:30 |
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vijay gopal chilkuri
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56eae6d0ea
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Fix for kind in call to iand. #22
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2021-07-07 19:22:15 +05:30 |
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