From ca156a76ae86fcfbbc842273febc29800676ddf3 Mon Sep 17 00:00:00 2001 From: Agnes Date: Tue, 19 Nov 2019 18:13:10 -0500 Subject: [PATCH] fixup! Update jupyter notebooks. --- ...olycyclicThermoGroupsFromThermoLibrary.ipynb | 17 +++++++++++------ scripts/generateFilterArrheniusFits.ipynb | 8 +++----- 2 files changed, 14 insertions(+), 11 deletions(-) diff --git a/scripts/fitPolycyclicThermoGroupsFromThermoLibrary.ipynb b/scripts/fitPolycyclicThermoGroupsFromThermoLibrary.ipynb index d1b464c4ec..92bde2a02f 100644 --- a/scripts/fitPolycyclicThermoGroupsFromThermoLibrary.ipynb +++ b/scripts/fitPolycyclicThermoGroupsFromThermoLibrary.ipynb @@ -31,17 +31,13 @@ "metadata": {}, "outputs": [], "source": [ - "import os\n", - "import re\n", "import copy\n", - "import numpy\n", - "from IPython.display import Image, display\n", + "from IPython.display import display\n", "from rmgpy.data.thermo import *\n", "from rmgpy.data.base import Entry\n", "from rmgpy.data.rmg import RMGDatabase\n", "from rmgpy import settings\n", "from rmgpy.species import Species\n", - "from rmgpy.molecule import Molecule\n", "from arkane.output import prettify" ] }, @@ -402,8 +398,17 @@ "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.7.4" + }, + "pycharm": { + "stem_cell": { + "cell_type": "raw", + "source": [], + "metadata": { + "collapsed": false + } + } } }, "nbformat": 4, "nbformat_minor": 1 -} +} \ No newline at end of file diff --git a/scripts/generateFilterArrheniusFits.ipynb b/scripts/generateFilterArrheniusFits.ipynb index d5cb3978b8..d452e7f555 100644 --- a/scripts/generateFilterArrheniusFits.ipynb +++ b/scripts/generateFilterArrheniusFits.ipynb @@ -23,8 +23,6 @@ "metadata": {}, "outputs": [], "source": [ - "from __future__ import division, print_function\n", - "\n", "import os\n", "import operator\n", "\n", @@ -302,13 +300,13 @@ "pycharm": { "stem_cell": { "cell_type": "raw", + "source": [], "metadata": { "collapsed": false - }, - "source": [] + } } } }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file