Update version number to 1.8.1, importlib replaces imp

bin/ForceBalance.py

@@ -60,7 +60,7 @@ def process(word, color):
  return Answer
 
 def main():
- printcool("Welcome to ForceBalance version 1.8.0! =D\nForce Field Optimization System\n\nAuthors:\nLee-Ping Wang\nYudong Qiu, Keri A. McKiernan\nJeffrey R. Wagner, Hyesu Jang, Simon Boothroyd\nArthur Vigil, Erik G. Brandt, John Stoppelman\nJohnny Israeli, Matt Thompson", ansi="1", bold=True, minwidth=64)
+ printcool("Welcome to ForceBalance version 1.8.1! =D\nForce Field Optimization System\n\nAuthors:\nLee-Ping Wang\nYudong Qiu, Keri A. McKiernan\nJeffrey R. Wagner, Hyesu Jang, Simon Boothroyd\nArthur Vigil, Erik G. Brandt, John Stoppelman\nJohnny Israeli, Matt Thompson", ansi="1", bold=True, minwidth=64)
  logostr = """
  ,'+++ 
  ,++++++. .:,,. 

devtools/conda-recipe/meta.yaml

@@ -1,6 +1,6 @@
 package:
  name: forcebalance-dev
- version: !!str 1.8.0
+ version: !!str 1.8.1
 
 source:
  path: ../..

doc/api_header.tex

@@ -57,7 +57,7 @@
 \vspace*{1cm}
 \begin{center}
 
-{\Large ForceBalance Developer API Guide version 1.8.0}\\
+{\Large ForceBalance Developer API Guide version 1.8.1}\\
 \vspace*{2cm}
 {\large Generated by Doxygen 1.8.11}\\
 \vspace*{2.5 cm}

doc/doxygen.cfg

@@ -32,7 +32,7 @@ PROJECT_NAME = ForceBalance
 # This could be handy for archiving the generated documentation or
 # if some version control system is used.
 
-PROJECT_NUMBER = 1.8.0
+PROJECT_NUMBER = 1.8.1
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer

doc/header.tex

@@ -57,7 +57,7 @@
 \vspace*{1cm}
 \begin{center}
 
-{\Large ForceBalance version 1.8.0}\\
+{\Large ForceBalance version 1.8.1}\\
 \vspace*{2cm}
 {\large Generated by Doxygen 1.8.11}\\
 \vspace*{2.5 cm}

setup.py

@@ -21,7 +21,7 @@
 #| doc/api_header.tex |#
 #| bin/ForceBalance.py |#
 #===================================#
-__version__ = "v1.8.0"
+__version__ = "v1.8.1"
 try:
  # use git to find current version
  git_describe = subprocess.check_output(["git", "describe"]).strip()

src/molecule.py

@@ -3,7 +3,6 @@
 from __future__ import print_function
 
 import copy
-import imp
 import itertools
 import os
 import re
@@ -20,13 +19,19 @@
 from numpy.linalg import multi_dot
 from pkg_resources import parse_version
 
-# For Python 3 compatibility
+# For Python 2/3 compatibility
 try:
  from itertools import zip_longest as zip_longest
 except ImportError:
  from itertools import izip_longest as zip_longest
 
-# For Python 2 backwards-compatibility
+try:
+ import importlib
+ package_install_dir = os.path.split(importlib.util.find_spec(__name__.split('.')[0]).origin)[0]
+except ImportError: # importlib is new in version 3.1
+ import imp
+ package_install_dir = imp.find_module(__name__.split('.')[0])[1]
+
 try:
  input = raw_input
 except NameError:
@@ -305,8 +310,8 @@ def elem_from_atomname(atomname):
  # or from the same directory as this module.
  have_dcdlib = False
  for fnm in ["_dcdlib.so",
- os.path.join(imp.find_module(__name__.split('.')[0])[1],"_dcdlib.so"),
- os.path.join(imp.find_module(__name__.split('.')[0])[1],"_dcdlib"+str(sysconfig.get_config_var('EXT_SUFFIX'))),
+ os.path.join(package_install_dir,"_dcdlib.so"),
+ os.path.join(package_install_dir,"_dcdlib"+str(sysconfig.get_config_var('EXT_SUFFIX'))),
  os.path.join(os.path.dirname(__file__),"_dcdlib.so"),
  os.path.join(os.path.dirname(__file__),"_dcdlib"+str(sysconfig.get_config_var('EXT_SUFFIX')))]:
  if os.path.exists(fnm):

src/tests/test_engine.py

@@ -69,6 +69,9 @@ def setup_class(cls):
  # gmx should be built with config -DGMX_DOUBLE=ON
  gmxpath = which('mdrun_d') or which('gmx_d')
  gmxsuffix = '_d'
+ # Tests will FAIL if use single precision gromacs
+ # gmxpath = which('mdrun') or which('gmx')
+ # gmxsuffix = ''
  # self.logger.debug("\nBuilding options for target...\n")
  cls.cwd = os.path.dirname(os.path.realpath(__file__))
  os.chdir(os.path.join(cls.cwd, "files", "amber_alaglu"))