From 9a0b0619a77ec37c634f99da8baba6cbbdf8724a Mon Sep 17 00:00:00 2001
From: Thomas Heavey <thomasjheavey@gmail.com>
Date: Tue, 27 Nov 2018 17:59:58 -0500
Subject: [PATCH] =?UTF-8?q?#35=20GromacsWrapper=20=E2=89=A5=200.7=20suppor?=
 =?UTF-8?q?ts=20Python=203.4+?=
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Remove Python type check in __init__;
Update a few old lines in energy_histo;
Fix a few unescaped backslashes in strings
---
 paratemp/__init__.py            | 8 --------
 paratemp/coordinate_analysis.py | 8 ++++----
 paratemp/energy_histo.py        | 7 +------
 paratemp/plotting.py            | 2 +-
 requirements.txt                | 2 +-
 setup.py                        | 2 +-
 6 files changed, 8 insertions(+), 21 deletions(-)

diff --git a/paratemp/__init__.py b/paratemp/__init__.py
index 9bac367..6dbaa9c 100644
--- a/paratemp/__init__.py
+++ b/paratemp/__init__.py
@@ -24,8 +24,6 @@
 
 from __future__ import absolute_import
 
-import sys
-
 from . import para_temp_setup
 from .tools import copy_no_overwrite, cd, get_temperatures
 from . import coordinate_analysis
@@ -37,12 +35,6 @@
 
 del absolute_import
 
-if sys.version_info.major == 2:
-    # These (at this point) require python 2 because of gromacs (gromacswrapper)
-    from . import energy_histo
-    from . import energy_bin_analysis
-del sys
-
 
 __version__ = get_versions()['version']
 del get_versions
diff --git a/paratemp/coordinate_analysis.py b/paratemp/coordinate_analysis.py
index 968037e..302bc52 100644
--- a/paratemp/coordinate_analysis.py
+++ b/paratemp/coordinate_analysis.py
@@ -410,7 +410,7 @@ def fes_1d(self, data, bins=None, temp=None,
         :param bins: Default: None. The bins argument to be passed to
             np.histogram
 
-        :param str xlabel: Default: 'distance / $\mathrm{\AA}$'. The label for
+        :param str xlabel: Default: 'distance / $\\mathrm{\\AA}$'. The label for
             the x axis.
 
         :type ax: matplotlib.axes.Axes
@@ -935,7 +935,7 @@ def plot_ox_dists(self, save=False, save_format='png',
                 **kwargs)
         ax.legend()
         ax.set_xlabel('time / ps')
-        ax.set_ylabel('distance / $\mathrm{\AA}$')
+        ax.set_ylabel(r'distance / $\mathrm{\AA}$')
         if save:
             fig.savefig(save_base_name + save_format)
         if display:
@@ -1194,7 +1194,7 @@ def make_plot_taddol_ox_dists(data, save=False, save_format='pdf',
     axes.plot(data[:, 0], data[:, 3], label='O(r)-Cy')
     axes.legend()
     axes.set_xlabel('time / ps')
-    axes.set_ylabel('distance / $\mathrm{\AA}$')
+    axes.set_ylabel(r'distance / $\mathrm{\AA}$')
     if save:
         fig.savefig(save_base_name+save_format)
     if display:
@@ -1279,7 +1279,7 @@ def make_taddol_pi_dist_array(dists, save=False, save_format='pdf',
     """Plot array of pi distances in TADDOL trajectory"""
     fig = plot_dist_array(dists)
     [ax.get_xaxis().set_ticks([]) for ax in fig.axes]
-    fig.text(0.05, 0.585, 'distance / $\mathrm{\AA}$', ha='center',
+    fig.text(0.05, 0.585, r'distance / $\mathrm{\AA}$', ha='center',
              rotation='vertical')
     fig.text(0.513, 0.08, 'time', ha='center')
     if save:
diff --git a/paratemp/energy_histo.py b/paratemp/energy_histo.py
index 00b584c..eb59c27 100644
--- a/paratemp/energy_histo.py
+++ b/paratemp/energy_histo.py
@@ -36,12 +36,7 @@
 import pandas as pd
 
 from .tools import all_elements_same
-
-__version__ = '0.0.2'
-
-# todo define a set of run data as a class
-# possibly as a class of mdanalysis universes, but not sure how to work with
-# replicas vs. walkers there.
+from . import __version__
 
 # TODO update docstrings to PEP specs
 # (one brief description line, blank line, longer description/guidelines)
diff --git a/paratemp/plotting.py b/paratemp/plotting.py
index 5aa8cd4..a20729a 100644
--- a/paratemp/plotting.py
+++ b/paratemp/plotting.py
@@ -59,7 +59,7 @@ def fes_1d(x, temp, ax=None, bins=None,
     :param bins: Default: None. The bins argument to be passed to
         np.histogram
 
-    :param str xlabel: Default: 'distance / $\mathrm{\AA}$'. The label for
+    :param str xlabel: Default: 'distance / $\\mathrm{\\AA}$'. The label for
         the x axis.
 
     :type ax: matplotlib.axes.Axes
diff --git a/requirements.txt b/requirements.txt
index 6719eeb..e338ee5 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -5,7 +5,7 @@ numpy
 matplotlib
 panedr
 py
-gromacswrapper
+gromacswrapper>=0.7
 tables
 typing
 scipy
diff --git a/setup.py b/setup.py
index 6806f76..ba12876 100644
--- a/setup.py
+++ b/setup.py
@@ -19,7 +19,7 @@
         'numpy',
         'matplotlib',
         'panedr',
-        'gromacswrapper',
+        'gromacswrapper>=0.7',
         'tables',
         'typing',
         'scipy',