Merge branch 'release/v1.0.1'

Author: singularitti

LICENSE LICENSE.txtLICENSE renamed to LICENSE.txt

@@ -19,7 +19,7 @@ volume ($V(T, P)$), bulk modulus ($B(T, P)$), enthalpy ($H(T, P)$), Helmholtz fr
 
 ## Where to get it
 
-The source code is currently hosted on [Bitbucket](https://bitbucket.org/singularitti/qha).
+The source code is currently hosted on [GitHub](https://github.com/MineralsCloud/qha).
 
 Binary installers for the latest released version are available at the Python package index and on conda.
 

README.md

@@ -2,7 +2,7 @@
 
 import sys
 
-if sys.version_info < (3, 5):
+if sys.version_info < (3, 5):  # In case of user who does not have ``pip`` above version 9.0.0
     raise EnvironmentError('Please use Python version higher than 3.5!')
 
 __author__ = {'Tian Qin': '[email protected]', 'Qi Zhang': '[email protected]'}

qha/__init__.py

@@ -8,7 +8,8 @@ from qha.out import save_x_tp, save_x_vt, save_to_output, make_starting_string,
 from qha.plot import QHAPlot
 from qha.settings import from_yaml
 
-if __name__ == '__main__':
+
+def main():
     start_time_total = time.time()
     user_settings = {}  # save necessary info for plotting later
 
@@ -127,3 +128,7 @@ if __name__ == '__main__':
     end_time_total = time.time()
     time_elapsed = end_time_total - start_time_total
     save_to_output(user_settings['qha_output'], make_ending_string(time_elapsed))
+
+
+if __name__ == '__main__':
+    main()

scripts/qha

@@ -15,5 +15,10 @@ fn_flist = namespace.filename
 fn_pve = namespace.pve  # 'PVE'
 fn_kwt = namespace.kpt  # 'q_weights.dat'
 
-A = Converter(fn_flist, fn_pve, fn_kwt)
-A.write_to_input()
+
+def main():
+    Converter(fn_flist, fn_pve, fn_kwt).write_to_input()
+
+
+if __name__ == '__main__':
+    main()

scripts/qha-convert

@@ -3,12 +3,24 @@
 from distutils.core import setup
 
 setup(name='qha',
-      version='1.0.0',
+      version='1.0.1',
       description='A powerful tool for quasi-harmonic approximation',
       author='Tian Qin, Qi Zhang',
       author_email='[email protected], [email protected]',
+      maintainer='Tian Qin, Qi Zhang',
+      maintainer_email='[email protected], [email protected]',
       license='GNU General Public License 3',
       url='https://bitbucket.org/singularitti/qha',
+      classifiers=[
+          'Development Status :: 5 - Production/Stable',
+          'Intended Audience :: Science/Research',
+          'Topic :: Scientific/Engineering :: Physics',
+          'License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
+          'Programming Language :: Python :: 3.5',
+          'Programming Language :: Python :: 3.6',
+      ],
+      python_requires='>=3.5',
+      keywords='thermodynamic-properties quasi-harmonic-approximation scientific-computation',
       install_requires=[
           'lazy_property',
           'numba',
@@ -27,7 +39,9 @@
           'qha.multi_configurations',
           'qha.readers',
       ],
-      scripts=[
-          'scripts/qha',
-          'scripts/qha-convert'
-      ])
+      entry_points={
+          'console_scripts': [
+              'qha=scripts/qha:main',
+              'qha-convert=scripts/qha-convert:main'
+          ],
+      })