63 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Ravindra Shinde	946844a1a7	shields added	2021-04-01 11:37:14 +02:00
Ravindra Shinde	66a609dc8b	comment added	2021-03-30 16:18:35 +02:00
Ravindra Shinde	ce9c1c3938	minor update	2021-03-30 16:17:04 +02:00
Ravindra Shinde	ad4af797fb	default value info added	2021-03-26 09:15:13 +01:00
Ravindra Shinde	35d20783f2	broken build script fixed	2021-03-26 07:06:36 +01:00
Ravindra Shinde	dd0eb38747	pushing the libfdf	2021-03-26 06:54:40 +01:00
Ravindra Shinde	f746c0335f	cleanup and push	2021-03-26 06:41:58 +01:00
Ravindra Shinde	b9dd45ce09	cleanup and push	2021-03-26 06:40:19 +01:00
Ravindra Shinde	eb771bc0f6	touch up	2021-03-26 06:17:26 +01:00
Ravindra Shinde	7241cbe670	cleanup	2021-03-26 06:13:07 +01:00
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