incar in vasputils-0.1.3

- old
+ new

@@ -22,17 +22,17 @@
   option :enmax130,
     banner: '[POTCAR]',
     desc: 'Like --enmax option, but multiplied by 1.3',
     lazy_default: 'POTCAR'
   option :load, banner: '[INCAR]', desc: 'Load INCAR'
+  option :overwrite, banner: '[INCAR]', desc: 'Load and overwrite INCAR'
   def generate(*args)
     incar = VaspUtils::Incar.new
 
-    if options[:load]
-      incar = VaspUtils::Incar.load_file(options[:load])
+    if options[:load] || options[:overwrite]
+      incar = VaspUtils::Incar.load_file(options[:load] || options[:overwrite])
     end
-
     args.each do |str|
       if /(.*)=(.*)/ =~ str
         key = $1.strip
         val = $2.strip
         incar[key] = val
@@ -57,11 +57,15 @@
     if options[:enmax130]
       potcar = VaspUtils::Potcar.load_file(options[:enmax130])
       incar['ENCUT'] = potcar.enmaxes.max * 1.3
     end
 
-
-    incar.dump(STDOUT)
+    if options[:overwrite]
+      io = File.open( options[:overwrite], 'w')
+    else
+      io = STDOUT
+    end
+    incar.dump(io)
   end
 end
 
 IncarCommand.start(ARGV)
 