The Computational Materials Repository

50 Introduction and usage of CMRimport cmrfrom cmr import l o g g e rfrom cmr import Logfrom cmr import CMRExceptionfrom cmr . base . c o n v e r t e r import Converterfrom cmr . t o o l s . e v a l import s a f e e v a lfrom cmr . i o . f l a g s import Flagsc l a s s NewC2Db :@staticmethodd e f a c c e pt ( f i l e n a m e ) :””” r e t u r n s true , i f supported by t h i s c o n v e r t e r ”””r e t u r n f i l e n a m e . endswith ( ” . newc ”)@staticmethodd e f convert mem ( cmr params ,c a l c u l a t o r i n s t a n c e =””,cmr child params=None ) :l o g g e r . l o g (” Converting newc− f i l e to db− f i l e . . . ” ,Log .MSG TYPE INFORMATION)f i l e n a m e = cmr params [ ” input ” ]cmr params [ ” db cmr plugin ” ] = ”newc−p l u g i n v e r s i o n 0 . 1 ”# c r e a t e d i c t i o n a r y with datadata = Converter . g e t x m l w r i t e r ( c a l c u l a t o r n a m e=”newc ” ,c a l c u l a t o r i n s t a n c e =””,mode=Flags .WRITE MODE CONVERT)l i n e s = open ( f i l e n a m e ) . read ( ) . s p l i t (”\ n ”)f o r l i n e i n l i n e s :name , value = l i n e . s p l i t (”=”)name = name . s t r i p ( )value = value . s t r i p ( )t r y :value = s a f e e v a l ( value . s t r i p ( ) ) #don ’ t use e v a l !except :passdata . s e t u s e r v a r i a b l e (name , value )data . s e t u s e r v a r i a b l e (” ase atomic numbers ” , data [ ” atoms ” ] )data . s e t u s e r v a r i a b l e (” a s e p o s i t i o n s ” , data [ ” p o s i t i o n s ” ] )r e t u r ndata@staticmethodd e f c o n v e r t ( cmr params ,c a l c u l a t o r i n s t a n c e =””,cmr child params=None ) :data = NewC2Db . convert mem ( cmr params ,c a l c u l a t o r i n s t a n c e ,cmr child params )data . w r i t e ( cmr params )data . c l o s e ( )r e t u r n [ data . g e t h a s h ( ) ]Figure 2.28: newc2db.py: A converter that reads *.newc files.