Sha256: e666bc9b4e2c6c3a0b70df11b6bbf3bb5a050c27e8413373d40b453ecc7b1787
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Size: 1.01 KB
Versions: 6
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Stored size: 1.01 KB
Contents
#! /usr/bin/env ruby
# coding: utf-8
# Module dearing with KPOINTS.
module Kpoints
def self.parse(io)
results = {}
results[:comment] = io.readline.chomp
raise "Not automatic generating KPOINTS! 2nd line must be 0." unless io.readline == "0\n"
line = io.readline
case line
when /^m/i; then; results[:type] = :monkhorst
when /^g/i; then; results[:type] = :gamma_center
else
raise "Kpoints module can deal with only monkhorst and gamma-center."
end
#pp io.readline.strip.split(/\s+/).map{|i| i.to_i}
results[:mesh] = io.readline.strip.split(/\s+/).map{|i| i.to_i}
#pp io.readline.strip.split(/\s+/).map{|i| i.to_f}
results[:shift] = io.readline.strip.split(/\s+/).map{|i| i.to_f}
return results
end
#
def self.load_file(file)
self.parse(File.open(file, "r"))
end
def self.dump(data, io)
io.puts "Automatic mesh"
io.puts "0"
io.puts data[:type].to_s.capitalize
io.puts data[:mesh].join(" ")
io.puts data[:shift].join(" ")
end
end
Version data entries
6 entries across 6 versions & 1 rubygems