Black

pyproject.toml

@@ -124,7 +124,7 @@ target-version = [
 include = "vayesta"
 exclude = """
 /(
-    | *__pycache__*
+    | __pycache__
     | .git
 )/
 """

vayesta/__init__.py

@@ -9,7 +9,7 @@
 from vayesta.mpi import init_mpi
 
 
-__version__ = '1.0.1'
+__version__ = "1.0.1"
 
 # Command line arguments
 args = cmdargs.parse_cmd_args()
@@ -23,6 +23,7 @@
 
 # Logging
 from vayesta.core import vlog
+
 if args.output_dir:
     os.makedirs(args.output_dir, exist_ok=True)
 
@@ -32,7 +33,7 @@
 
 fmt = vlog.VFormatter(indent=True)
 # Log to stream
-if (not args.quiet and mpi.is_master):
+if not args.quiet and mpi.is_master:
     # Everything except logging.OUTPUT goes to stderr:
     errh = vlog.VStreamHandler(sys.stderr, formatter=fmt)
     errh.addFilter(vlog.LevelExcludeFilter(exclude=[logging.OUTPUT]))
@@ -42,8 +43,8 @@
     outh.addFilter(vlog.LevelIncludeFilter(include=[logging.OUTPUT]))
     log.addHandler(outh)
 # Log to file
-if (args.log or not mpi.is_master):
-    logname = (args.log or "output")
+if args.log or not mpi.is_master:
+    logname = args.log or "output"
     if args.output_dir:
         logname = os.path.join(args.output_dir, logname)
     log.addHandler(vlog.VFileHandler(logname, formatter=fmt))
@@ -58,22 +59,23 @@
     log.addHandler(errhandler)
 
 # Print Logo, unless interactive Python interpreter
-is_interactive = hasattr(sys, 'ps1')
+is_interactive = hasattr(sys, "ps1")
 if not is_interactive:
-    logofile = os.path.abspath(os.path.join(os.path.dirname(__file__), 'logo.txt'))
+    logofile = os.path.abspath(os.path.join(os.path.dirname(__file__), "logo.txt"))
     try:
-        with open(logofile, 'r') as f:
+        with open(logofile, "r") as f:
             logo = f.read()
-        logo = (logo.rstrip() + ' ')
+        logo = logo.rstrip() + " "
     except FileNotFoundError:
         log.error("%s not found.", logofile)
-        logo = ''
-    log.info(logo + '\n', "version " + __version__)
+        logo = ""
+    log.info(logo + "\n", "version " + __version__)
 
 # --- Required modules
 
+
 def import_package(name, required=True):
-    fmt = '  * %-10s  v%-8s  location: %s'
+    fmt = "  * %-10s  v%-8s  location: %s"
     try:
         package = importlib.import_module(name.lower())
         log.debug(fmt, name, package.__version__, os.path.dirname(package.__file__))
@@ -85,28 +87,31 @@ def import_package(name, required=True):
         log.debug("%s not found.", name)
         return None
 
+
 log.debug("Required packages:")
-numpy = import_package('NumPy')
-import_package('SciPy')
-import_package('h5py')
-pyscf = import_package('PySCF')
+numpy = import_package("NumPy")
+import_package("SciPy")
+import_package("h5py")
+pyscf = import_package("PySCF")
 # Optional
-import_package('mpi4py', False)
-import_package('cvxpy', False)
-dyson = import_package('dyson', False)
-ebcc = import_package('ebcc', False)
+import_package("mpi4py", False)
+import_package("cvxpy", False)
+dyson = import_package("dyson", False)
+ebcc = import_package("ebcc", False)
 
 # --- Git hashes
 
+
 def get_git_hash(dir):
-    git_dir = os.path.join(dir, '.git')
-    cmd = ['git', '--git-dir=%s' % git_dir, 'rev-parse', '--short', 'HEAD']
+    git_dir = os.path.join(dir, ".git")
+    cmd = ["git", "--git-dir=%s" % git_dir, "rev-parse", "--short", "HEAD"]
     try:
         githash = subprocess.check_output(cmd, universal_newlines=True, stderr=subprocess.STDOUT).rstrip()
     except subprocess.CalledProcessError:
         githash = "<Not Found>"
     return githash
 
+
 log.debug("Git hashes:")
 vdir = os.path.dirname(os.path.dirname(__file__))
 vhash = get_git_hash(vdir)
@@ -124,21 +129,22 @@ def get_git_hash(dir):
     log.debug("  * EBCC:     %s", ehash)
 
 # --- System information
-log.debug('System:  node= %s  processor= %s' % (platform.node(), platform.processor()))
+log.debug("System:  node= %s  processor= %s" % (platform.node(), platform.processor()))
 
 # --- MPI
 if mpi:
     log.debug("MPI:  rank= %d  size= %d  node= %s", mpi.rank, mpi.size, platform.node())
 
 # --- Environment
 log.debug("Environment variables:")
-omp_num_threads = os.getenv('OMP_NUM_THREADS')
+omp_num_threads = os.getenv("OMP_NUM_THREADS")
 if omp_num_threads is not None:
     omp_num_threads = int(omp_num_threads)
 log.debug("  OMP_NUM_THREADS= %s", omp_num_threads)
 
 # ---
 
+
 def new_log(logname, fmt=None, remove_existing=True):
     if fmt is None:
         fmt = vlog.VFormatter(indent=True)
@@ -150,5 +156,6 @@ def new_log(logname, fmt=None, remove_existing=True):
             log.removeHandler(hdl)
     log.addHandler(vlog.VFileHandler(logname, formatter=fmt))
 
+
 # --- NumPy
 numpy.set_printoptions(linewidth=120)