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)