Sha256: 84c8947bdbb3bc0e570d8f46123636be4ee11ce6eec177e2b4e6296b865a8bc8
Contents?: true
Size: 819 Bytes
Versions: 8
Compression:
Stored size: 819 Bytes
Contents
#! /usr/bin/env ruby
# coding: utf-8
require "pp"
#
#
#
class VaspUtils::Potcar::Concatenater
class NoPotcarError < Exception; end
# 'potcar_path' indicates a storage directory of POTCARs.
# 'elem_potcar' indicates a correspondence
# between element symbol and prior POTCAR as Hash.
def initialize(potcar_path, elem_potcar)
@potcar_path = potcar_path
@elem_potcar = elem_potcar
end
# Concatenate POTCARs.
# Write to io if defined
# Return string if io is nil.
def dump(elements, io = nil)
result = elements.map { |elem|
raise NoPotcarError unless @elem_potcar.include? elem
filename = @potcar_path + "/" + @elem_potcar[elem] + "/POTCAR"
File.read filename
}.join("")
if io # is defined
io.print result
else
return result
end
end
end
Version data entries
8 entries across 8 versions & 1 rubygems