Ravindra Shinde
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9e5e51d3df
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explicit data read from the block
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2021-03-08 10:29:30 +01:00 |
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Ravindra Shinde
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b69b89d558
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uploading trial_output for demonstration
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2021-03-05 08:45:35 +01:00 |
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Ravindra Shinde
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de3a5cfbff
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more failsafe procedures
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2021-03-04 14:22:26 +01:00 |
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Ravindra Shinde
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d6cb6538e7
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failsafe mechanism added; new keywords added; beginning of the inline blocks
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2021-03-04 12:14:57 +01:00 |
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Ravindra Shinde
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bfc4e951b7
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molecule now has 4 different representations
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2021-03-03 16:33:15 +01:00 |
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Ravindra Shinde
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61f7711ffd
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determinant file read successfully
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2021-03-03 15:53:47 +01:00 |
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Ravindra Shinde
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ff575f7a93
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external filenames read from the files
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2021-03-03 12:00:32 +01:00 |
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Ravindra Shinde
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875abede88
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trial output
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2021-02-25 15:45:19 +01:00 |
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Ravindra Shinde
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c4aca92a66
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coords block should be updated with derived atom type
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2021-02-25 15:12:35 +01:00 |
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Ravindra Shinde
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d5d2dd3c4a
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some cleanup, more keywords added, input file shortened
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2021-02-25 14:57:29 +01:00 |
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Ravindra Shinde
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0321cdfdfe
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input files being modified
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2021-02-25 12:41:14 +01:00 |
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Ravindra Shinde
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ddc5b4ac49
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keywords list updated; issues with allocatable pointes to be solved
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2021-02-25 11:16:21 +01:00 |
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Ravindra Shinde
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14a34e7902
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elements to the periodic table added; class expanded; american british taken care of
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2021-02-25 10:06:23 +01:00 |
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Ravindra Shinde
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29b4f422dd
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periodic table started
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2021-02-25 01:34:11 +01:00 |
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Ravindra Shinde
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344bd9b26d
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keywords list updated
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2021-02-24 09:47:16 +01:00 |
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Ravindra Shinde
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3d304d79a2
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reading the det file block
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2021-02-23 22:44:22 +01:00 |
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Ravindra Shinde
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86c224105b
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commiting output files also
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2021-02-23 10:43:38 +01:00 |
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Ravindra Shinde
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21d0f0459c
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sample output
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2021-02-19 09:49:25 +01:00 |
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Ravindra Shinde
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3c64728501
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lists int and floats working within limits
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2021-02-19 02:05:50 +01:00 |
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Ravindra Shinde
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44f8276ff6
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%include functionality added
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2021-02-19 00:33:15 +01:00 |
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Ravindra Shinde
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1f6b634d06
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xyz file comment line ignored
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2021-02-18 23:21:04 +01:00 |
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Ravindra Shinde
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f393df0756
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minor
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2021-02-18 13:38:59 -08:00 |
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Ravindra Shinde
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f7f3bc4578
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blocks improvised, external file supported
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2021-02-18 12:38:16 -08:00 |
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Ravindra Shinde
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6b45f93c87
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external coordinate file reading successful
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2021-02-18 11:27:37 +01:00 |
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Ravindra Shinde
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dafa315545
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inline reading of molecule coordinates works
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2021-02-18 11:01:41 +01:00 |
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Ravindra Shinde
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07e5166d14
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config_fortran coordinates block pending
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2021-02-12 13:50:28 +01:00 |
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Ravindra Shinde
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526cfc2162
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reshuffle
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2021-02-12 09:07:33 +01:00 |
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Ravindra Shinde
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15772e1855
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lines commented for the time being
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2021-02-12 09:03:10 +01:00 |
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Ravindra Shinde
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e7cd810448
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untracked files added
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2021-02-12 08:39:18 +01:00 |
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Ravindra Shinde
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f1545d3173
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config fortran moved
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2021-02-12 08:36:24 +01:00 |
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Ravindra Shinde
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562bacb8a5
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cofig fortran edited to incorporate changes
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2021-02-11 21:59:19 +01:00 |
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Ravindra Shinde
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8e4a092b2e
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coordinates block read properly
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2021-02-10 00:29:00 +01:00 |
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Ravindra Shinde
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bcb87047b8
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libfdf parser :: integer, floats, strings and logical variables read properly
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2021-02-09 22:33:39 +01:00 |
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Ravindra Shinde
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6de5df2119
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test program file added
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2021-02-08 09:52:08 +01:00 |
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Ravindra Shinde
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bc4a93e049
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initial template files for reading the input
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2021-02-08 09:39:18 +01:00 |
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Ravindra Shinde
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c3e469ff5e
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Initial commit
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2021-02-08 08:13:43 +01:00 |
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