changing the place where the amber environments are called. (#81)

* changing the place where the amber environments are called.

* fix format using black
* new_release

acpype/cli.py

@@ -12,7 +12,7 @@
 from acpype.params import binaries
 from acpype.parser_args import get_option_parser
 from acpype.topol import AbstractTopol, ACTopol, MolTopol, header
-from acpype.utils import elapsedTime, set_for_pip, while_replace
+from acpype.utils import elapsedTime, while_replace
 
 
 def _chk_py_ver():
@@ -41,7 +41,6 @@ def init_main(binaries: Dict[str, str] = binaries, argv: Optional[List[str]] = N
         SystemExit(status): 0 or 19 (failed)
     """
     _chk_py_ver()
-    set_for_pip(binaries)
     if argv is None:
         argv = sys.argv[1:]
 

acpype/topol.py

@@ -42,6 +42,7 @@
     imprDihAngle,
     job_pids_family,
     parmMerge,
+    set_for_pip,
     while_replace,
 )
 
@@ -304,6 +305,8 @@ def __init__(self):
         self.smiles = None
         self.amb2gmx = None
 
+    set_for_pip(binaries)  # check and call environments
+
     def printDebug(self, text=""):
         """Debug log level."""
         logger(self.level).debug(f"{while_replace(text)}")