chemrust-parser 0.2.0

The core modules defining the flow and structs of data in computational chemistry routines.
Documentation 
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%BLOCK LATTICE_CART
   18.931530020488704480   -0.000000000000003553    0.000000000000000000
   -9.465765010246645517   16.395185930251127360    0.000000000000000000
    0.000000000000000000    0.000000000000000000    9.999213039981000861
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
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  V  0.3934837276229430  0.6065302751523840  0.5001896946183580 SPIN=  2.0000000000
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
  0.0000000000000000  0.0000000000000000  0.0000000000000000  1.0000000000000000
%ENDBLOCK KPOINTS_LIST

FIX_ALL_CELL : true

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_EFIELD
    0.0000000000    0.0000000000    0.0000000000
%ENDBLOCK EXTERNAL_EFIELD

%BLOCK EXTERNAL_PRESSURE
    0.0000000000    0.0000000000    0.0000000000
                    0.0000000000    0.0000000000
                                    0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

%BLOCK SPECIES_MASS
       C    12.0109996796
       V    50.9410018921
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
       C  C_00PBE.usp
       V  V_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
       C        2
       V        5
%ENDBLOCK SPECIES_LCAO_STATES