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 re
import os import os
import logging import logging
from parsercp2k.parsing.csvparsing import CSVParser from cp2kparser.parsing.csvparsing import CSVParser
from parsercp2k.parsing.inputparsing import CP2KInputParser from cp2kparser.parsing.inputparsing import CP2KInputParser
from parsercp2k.parsing.cp2kinputenginedata.input_tree import CP2KInput from cp2kparser.parsing.cp2kinputenginedata.input_tree import CP2KInput
from parsercp2k.parsing.outputparsing import * from cp2kparser.parsing.outputparsing import *
from parsercp2k.utils.baseclasses import ParserImplementation from cp2kparser.utils.baseclasses import ParserImplementation
from nomadcore.coordinate_reader import CoordinateReader from nomadcore.coordinate_reader import CoordinateReader
logger = logging.getLogger(__name__) logger = logging.getLogger(__name__)
......
...@@ -204,7 +204,7 @@ class CP2KOutputParser262(object): ...@@ -204,7 +204,7 @@ class CP2KOutputParser262(object):
cell[1, :] = b_comp cell[1, :] = b_comp
cell[2, :] = c_comp cell[2, :] = c_comp
backend.addArrayValues("cell", cell, unit="angstrom") backend.addArrayValues("simulation_cell", cell, unit="angstrom")
# Get the number of atoms # Get the number of atoms
numbers = section["cp2k_section_numbers"] numbers = section["cp2k_section_numbers"]
......
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