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53 Commits 2 Branches 1 Tag 1.7 MiB
930e7102a7
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53 Commits

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Author SHA1 Message Date
Ravindra Shinde
930e7102a7 merging the libfdf 2021-03-26 04:07:08 +01:00
Ravindra Shinde
31dd42e876 cleanup 2021-03-26 03:40:13 +01:00
Ravindra Shinde
a147bbeff9 pretty print 2021-03-26 01:45:43 +01:00
Ravindra Shinde
b241e85a0a more cleanup of files 2021-03-26 00:48:53 +01:00
Ravindra Shinde
c541ebbf02 distclean 2021-03-25 22:55:01 +01:00
Ravindra Shinde
efb74ed4a5 markdown being fixed 2021-03-25 22:46:30 +01:00
Ravindra Shinde
b464cc6487 read me included 2021-03-25 18:09:43 +01:00
Ravindra Shinde
c63e9bdb18 license added 2021-03-25 18:03:08 +01:00
Ravindra Shinde
b3434d6a34 more cleanup 2021-03-25 17:56:48 +01:00
Ravindra Shinde
5edd886ef0 removing old files 2021-03-25 16:40:30 +01:00
Ravindra Shinde
80445c3f67 submodules created 2021-03-25 16:35:12 +01:00
Ravindra Shinde
69496b3bb6 clean up 2021-03-25 16:33:48 +01:00
Ravindra Shinde
255096fc3b creating minimal example 2021-03-25 14:21:38 +01:00
Ravindra Shinde
f45ab6db3d trial commit for main 2021-03-25 13:31:05 +01:00
Ravindra Shinde
155526d1f0 creating minimal example for the demonstration 2021-03-25 12:31:06 +01:00
Ravindra Shinde
195b4b89a5 pushing unfinished commits 2021-03-25 10:05:51 +01:00
Ravindra Shinde
cae507dbdf module structure bugs removed 2021-03-08 13:09:02 +01:00
Ravindra Shinde
9e5e51d3df explicit data read from the block 2021-03-08 10:29:30 +01:00
Ravindra Shinde
b69b89d558 uploading trial_output for demonstration 2021-03-05 08:45:35 +01:00
Ravindra Shinde
de3a5cfbff more failsafe procedures 2021-03-04 14:22:26 +01:00
Ravindra Shinde
d6cb6538e7 failsafe mechanism added; new keywords added; beginning of the inline blocks 2021-03-04 12:14:57 +01:00
Ravindra Shinde
bfc4e951b7 molecule now has 4 different representations 2021-03-03 16:33:15 +01:00
Ravindra Shinde
61f7711ffd determinant file read successfully 2021-03-03 15:53:47 +01:00
Ravindra Shinde
ff575f7a93 external filenames read from the files 2021-03-03 12:00:32 +01:00
Ravindra Shinde
875abede88 trial output 2021-02-25 15:45:19 +01:00
Ravindra Shinde
c4aca92a66 coords block should be updated with derived atom type 2021-02-25 15:12:35 +01:00
Ravindra Shinde
d5d2dd3c4a some cleanup, more keywords added, input file shortened 2021-02-25 14:57:29 +01:00
Ravindra Shinde
0321cdfdfe input files being modified 2021-02-25 12:41:14 +01:00
Ravindra Shinde
ddc5b4ac49 keywords list updated; issues with allocatable pointes to be solved 2021-02-25 11:16:21 +01:00
Ravindra Shinde
14a34e7902 elements to the periodic table added; class expanded; american british taken care of 2021-02-25 10:06:23 +01:00
Ravindra Shinde
29b4f422dd periodic table started 2021-02-25 01:34:11 +01:00
Ravindra Shinde
344bd9b26d keywords list updated 2021-02-24 09:47:16 +01:00
Ravindra Shinde
3d304d79a2 reading the det file block 2021-02-23 22:44:22 +01:00
Ravindra Shinde
86c224105b commiting output files also 2021-02-23 10:43:38 +01:00
Ravindra Shinde
21d0f0459c sample output 2021-02-19 09:49:25 +01:00
Ravindra Shinde
3c64728501 lists int and floats working within limits 2021-02-19 02:05:50 +01:00
Ravindra Shinde
44f8276ff6 %include functionality added 2021-02-19 00:33:15 +01:00
Ravindra Shinde
1f6b634d06 xyz file comment line ignored 2021-02-18 23:21:04 +01:00
Ravindra Shinde
f393df0756 minor 2021-02-18 13:38:59 -08:00
Ravindra Shinde
f7f3bc4578 blocks improvised, external file supported 2021-02-18 12:38:16 -08:00
Ravindra Shinde
6b45f93c87 external coordinate file reading successful 2021-02-18 11:27:37 +01:00
Ravindra Shinde
dafa315545 inline reading of molecule coordinates works 2021-02-18 11:01:41 +01:00
Ravindra Shinde
07e5166d14 config_fortran coordinates block pending 2021-02-12 13:50:28 +01:00
Ravindra Shinde
526cfc2162 reshuffle 2021-02-12 09:07:33 +01:00
Ravindra Shinde
15772e1855 lines commented for the time being 2021-02-12 09:03:10 +01:00
Ravindra Shinde
e7cd810448 untracked files added 2021-02-12 08:39:18 +01:00
Ravindra Shinde
f1545d3173 config fortran moved 2021-02-12 08:36:24 +01:00
Ravindra Shinde
562bacb8a5 cofig fortran edited to incorporate changes 2021-02-11 21:59:19 +01:00
Ravindra Shinde
8e4a092b2e coordinates block read properly 2021-02-10 00:29:00 +01:00
Ravindra Shinde
bcb87047b8 libfdf parser :: integer, floats, strings and logical variables read properly 2021-02-09 22:33:39 +01:00