From 39ad0ab9333c464805a108bee502e462728c0ce6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 12 Dec 2019 10:11:34 +0100 Subject: [PATCH] Fix bug --- tools/lib/data.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 382f5188..079b93e1 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -2,8 +2,7 @@ from collections import OrderedDict from enum import IntEnum,auto,unique,IntFlag from .Format import Format import re -import numpy as np -import itertools +import numpy as npss class state: def __init__(self,number, multiplicity, symetry): @@ -87,7 +86,7 @@ class dataFileBase(object): data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2])) for datamtbe in datacls.values(): datalist.append(datamtbe) - return list(itertools.chain.from_iterable(datalist)) + return datalist elif format==Format.COLUMN: subtablesindex=list() firstindex=2 @@ -151,7 +150,6 @@ class dataFileBase(object): datamtbe=[] for met in mymethod: data=cl() - datamtbe.append(cl()) data.molecule=mymolecule data.method=met datamtbe.append(data) @@ -160,7 +158,8 @@ class dataFileBase(object): for i in range(2): datamtbe[i].excitations.append(excitationValue(firstState,finst[0],vs[i],type=finst[2],T1=T1,forces=oscilatorForces)) for value in datacls.values(): - datalist.append(value) + for dat in value: + datalist.append(dat) return datalist def getMetadata(self):