Commit 80587fd9 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Moved package one level deeper, can't use mainFunction anymore so next creating my own...

parent a3c66ab1
Metadata-Version: 1.0
Name: cp2karser
Version: 0.1
Summary: NoMaD parser implementation for CP2K
Home-page: UNKNOWN
Author: Lauri Himanen
Author-email: lauri.himanen@gmail.com
License: GPL3
Description: UNKNOWN
Platform: UNKNOWN
setup.py
cp2karser.egg-info/PKG-INFO
cp2karser.egg-info/SOURCES.txt
cp2karser.egg-info/dependency_links.txt
cp2karser.egg-info/not-zip-safe
cp2karser.egg-info/requires.txt
cp2karser.egg-info/top_level.txt
cp2kparser/__init__.py
cp2kparser/__main__.py
cp2kparser/scalainterface.py
\ No newline at end of file
pint
numpy
ase
\ No newline at end of file
import cp2kparser.utils.logconfig
from cp2kparser.parsing.parser import CP2KParser
import re
import os
import logging
from parsercp2k.parsing.csvparsing import CSVParser
from parsercp2k.parsing.inputparsing import CP2KInputParser
from parsercp2k.parsing.cp2kinputenginedata.input_tree import CP2KInput
from parsercp2k.parsing.outputparsing import *
from parsercp2k.utils.baseclasses import ParserImplementation
from cp2kparser.parsing.csvparsing import CSVParser
from cp2kparser.parsing.inputparsing import CP2KInputParser
from cp2kparser.parsing.cp2kinputenginedata.input_tree import CP2KInput
from cp2kparser.parsing.outputparsing import *
from cp2kparser.utils.baseclasses import ParserImplementation
from nomadcore.coordinate_reader import CoordinateReader
logger = logging.getLogger(__name__)
......
......@@ -204,7 +204,7 @@ class CP2KOutputParser262(object):
cell[1, :] = b_comp
cell[2, :] = c_comp
backend.addArrayValues("cell", cell, unit="angstrom")
backend.addArrayValues("simulation_cell", cell, unit="angstrom")
# Get the number of atoms
numbers = section["cp2k_section_numbers"]
......
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