bin/potcar in vasputils-0.1.6 vs bin/potcar in vasputils-0.1.7
- old
+ new
@@ -25,8 +25,22 @@
setting['potcar_dir'],
setting['default_potcar']
)
vpc.dump(elements, STDOUT)
end
+
+ desc 'show', 'show infomation of POTCAR'
+ option :potcar, desc: 'indicate POTCAR file', default: 'POTCAR'
+ def show
+ potcar = VaspUtils::Potcar.load_file(options[:potcar])
+ printf("%7s %7s %4s\n", "element", "ENMAX", "ZVAL")
+ potcar.elements.size.times do |i|
+ printf("%7s %7.3f %4.1f\n",
+ potcar.elements[i],
+ potcar.enmaxes[i],
+ potcar.zvals[i]
+ )
+ end
+ end
end
PotcarCommand.start(ARGV)