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5 Commits

Author SHA1 Message Date
Oleg E. Peil
4cc989fbea Fixed class ElectronicStructure
Small fixes to accord with the changes of Vaspio:
* 'nspin' is now taken from Eigenval.ispin
* 'nc_flag' is now determined from the value of 'ncdij' read from DOSCAR
* 'ferw' is now taken from Eigenval
2015-10-14 16:22:10 +02:00
Oleg E. Peil
65fc129cd1 Fixed parsing of EIGENVAL to accord with the new format
In recent version of VASP the output in EIGENVAL includes also
Fermi weights. The parser in class 'Eigenval' has been modified
accordingly.
2015-10-14 16:15:14 +02:00
Oleg E. Peil
66fac2f1bd Added preliminary PROJCAR parser to vaspio
This python-parser is a prototype of a future parser that will probably
be using only LOCPROJ (which is going to be modified).
At the moment, one has to use the first line of LOCPROJ to determine
the array dimensions and parse PROJCAR because it contains relevant information
on projectors (such as site and orbital character).

Note that in the previous implementation relying on the binary PLOCAR-file
the Fermi weights were taken from PLOCAR. In the current version of VASP
(>=5.4.1) the Fermi weights can read in from EIGENVAL.
2015-10-14 15:58:45 +02:00
Oleg E. Peil
8064c9604d Moved 'vasp_converter.py' to 'converters' 2015-10-13 11:36:43 +02:00
Oleg E. Peil
819fc987f0 Reshuffled files after repository merge
The files from the original vasp-interface repository are reshuffled in
accord with the directory structure of dft_tools. Some of the directories,
such as 'test' (unit tests for the interface), 'examples' (simple examples for
the development purposes) are temporarily placed into 'python/vasp' directory
to avoid confusion with integral tests and examples of dft_tools.
2015-10-13 11:27:55 +02:00