Merge pull request #221 from ICAMS/resolve_user

Resolve user

Author: srmnitc

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 1.6.0
+current_version = 1.6.1
 commit = True
 tag = True
 

calphy/__init__.py

@@ -4,7 +4,7 @@
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "1.6.0"
+__version__ = "1.6.1"
 
 def addtest(a,b):
     return a+b

calphy/input.py

@@ -49,7 +49,7 @@
 from ase.io import read, write
 import shutil
 
-__version__ = "1.6.0"
+__version__ = "1.6.1"
 
 
 def _check_equal(val):
@@ -759,16 +759,29 @@ def _validate_all(self) -> "Input":
 
     def fix_paths(self, potlist):
         """
-        Fix paths for potential files to complete ones
+        Fix paths for potential files to complete ones.
+
+        Also expands environment variables (e.g. ``$USER``, ``${USER}``) and
+        the home-directory shortcut ``~`` in potential file paths before
+        resolving them to absolute paths.  This allows input files to contain
+        portable paths such as ``/home/$USER/potentials/Cu.eam``.
         """
         fixedpots = []
         for pot in potlist:
             pcraw = pot.split()
             if len(pcraw) >= 3:
-                filename = pcraw[2]
-                filename = os.path.abspath(filename)
-                if os.path.exists(filename):
-                    pcnew = " ".join([*pcraw[:2], filename, *pcraw[3:]])
+                raw_filename = pcraw[2]
+                # Expand environment variables ($USER, ${USER}, $HOME, …) and ~
+                expanded = os.path.expandvars(os.path.expanduser(raw_filename))
+                abs_filename = os.path.abspath(expanded)
+                if os.path.exists(abs_filename):
+                    pcnew = " ".join([*pcraw[:2], abs_filename, *pcraw[3:]])
+                    fixedpots.append(pcnew)
+                elif expanded != raw_filename:
+                    # A variable was expanded even though the file was not found
+                    # at that location yet – still substitute so LAMMPS receives
+                    # the resolved path rather than a literal "$USER" string.
+                    pcnew = " ".join([*pcraw[:2], expanded, *pcraw[3:]])
                     fixedpots.append(pcnew)
                 else:
                     fixedpots.append(pot)

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "calphy"
-version = "1.6.0"
+version = "1.6.1"
 description = "free energy calculation for python"
 readme = "README.md"
 license = "GPL-3.0-only"