Update versioneer, slim version handling

bin/ForceBalance.py

@@ -8,6 +8,7 @@
 from builtins import range
 import os, sys, re
 import argparse
+from forcebalance import __version__
 from forcebalance.parser import parse_inputs
 from forcebalance.forcefield import FF
 from forcebalance.objective import Objective
@@ -60,7 +61,7 @@ def process(word, color):
     return Answer
 
 def main():
-    printcool("Welcome to ForceBalance version 1.9.6! =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(f"Welcome to ForceBalance version {__version__}! =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-envs/test_env.yaml

@@ -7,6 +7,7 @@ dependencies:
     # Base depends
   - python
   - pip
+  - versioneer
     # Testing
   - pytest
   - pytest-cov

setup.cfg

@@ -53,9 +53,8 @@ USE_TABS = False
 max-line-length = 119
 
 [versioneer]
-# Automatic version numbering scheme
 VCS = git
 style = pep440
-versionfile_source = forcebalance/_version.py
+versionfile_source = src/_version.py
 versionfile_build = forcebalance/_version.py
-tag_prefix = ''
+tag_prefix = v

setup.py

@@ -12,35 +12,16 @@
 import argparse
 import subprocess
 
+import versioneer
+
 #===================================#
 #|   ForceBalance version number   |#
 #| Make sure to update the version |#
 #| manually in :                   |#
 #|                                 |#
 #| doc/header.tex                  |#
 #| doc/api_header.tex              |#
-#| bin/ForceBalance.py             |#
 #===================================#
-__version__ = "1.9.6"
-# try:
-#     # use git to find current version
-#     git_describe = subprocess.check_output(["git", "describe", "--tags"]).strip()
-#     __version__ = re.sub('-g[0-9a-f]*$','',git_describe)
-# except: pass
-
-# The versioning file logic does not work.  
-# Commenting out until further notice.
-# versioning_file = os.path.join(os.path.dirname(__file__), '.__version__')
-# try:
-#     git_describe = subprocess.check_output(["git", "describe"]).strip()
-#     __version__ = re.sub('-g[0-9a-f]*$','',git_describe)
-#     with open(versioning_file, 'w') as fh:
-#         fh.write(__version__)
-#     #subprocess.call(["git", "add", ".__version__"])
-# except:
-#     with open(versioning_file, 'r') as fh:
-#         __version__ = fh.read().strip()
-
 
 # DCD file reading module
 DCD = Extension('forcebalance/_dcdlib',
@@ -78,8 +59,6 @@
 def buildKeywordDictionary(args):
     setupKeywords = {}
     setupKeywords["name"]              = "forcebalance"
-    # Don't create a separate installed version number for every commit
-    setupKeywords["version"]           = re.sub('-[0-9]*$','',__version__)
     setupKeywords["author"]            = "Lee-Ping Wang"
     setupKeywords["author_email"]      = "[email protected]"
     setupKeywords["license"]           = "BSD 2.0"
@@ -158,7 +137,11 @@ def main():
     setupKeywords=buildKeywordDictionary(args)
     ## Run setuptools command.
     ## Refer to setup.cfg for customizing installation behavior
-    setup(**setupKeywords)
+    setup(
+        version=versioneer.get_version(),
+        cmdclass=versioneer.get_cmdclass(),
+        **setupKeywords,
+    )
 
     if os.path.exists('build'):
         shutil.rmtree('build')

src/__init__.py

@@ -135,9 +135,5 @@ def build_pid(self, pfld):
 from . import parser, forcefield, optimizer, objective, output
 
 
-# Handle versioneer
-from ._version import get_versions
-versions = get_versions()
-__version__ = versions['version']
-__git_revision__ = versions['full-revisionid']
-del get_versions, versions
+from . import _version
+__version__ = _version.get_versions()['version']