Fix psi4 windows version detection (#426)

* print

* split version

* collapse

* reset timeout

* fix again

* invert for consistency

* Update docs/source/changelog.rst

Author: loriab

docs/source/changelog.rst

@@ -29,6 +29,14 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
+v0.28.1 / 2023-08-18
+--------------------
+
+Bug Fixes
++++++++++
+- (:pr:`426`) Psi4 - fix ``get_version`` on Windows where whole path and command were getting passed to version parser. @loriab
+
+
 v0.28.0 / 2023-08-15
 --------------------
 

qcengine/programs/psi4.py

@@ -63,24 +63,24 @@ def found(raise_error: bool = False) -> bool:
             if "module does not exist" in exc["stderr"]:
                 psiapi = True  # --module argument only in Psi4 DDD branch (or >=1.6) so grandfathered in
             else:
-                so, se = exc["stdout"], exc["stderr"]
+                so, se, rc = exc["stdout"].strip(), exc["stderr"], exc["proc"].returncode
                 error_msg = f" In particular, psi4 command found but unable to load psi4 module into sys.path. stdout: {so}, stderr: {se}"
                 error_which = which_import
-                if (so) and (not se) and (exc["proc"].returncode == 0):
-                    psimod = Path(so.rstrip())  # stdout is string & Path is tolerant, so safe op
+                if (so) and (not se) and (rc == 0):
+                    psimod = Path(so)
                     if psimod.exists():
                         sys.path.append(str(psimod))
                         psiapi = which_import("psi4", return_bool=True)
 
         if psiapi and not psithon:
             with popen(["python", "-c", "import psi4; print(psi4.executable)"]) as exc:
                 exc["proc"].wait(timeout=30)
-            so, se = exc["stdout"], exc["stderr"]
+            so, se, rc = exc["stdout"].strip(), exc["stderr"], exc["proc"].returncode
             error_msg = f" In particular, psi4 module found but unable to load psi4 command into PATH. stdout: {so}, stderr: {se}"
             # yes, everthing up to here could be got from `import psi4; psiexe = psi4.executable`. but, we try not to
             #   load programs/modules in the `def found` fns.
-            if (so) and (not se) and (exc["proc"].returncode == 0):
-                psiexe = Path(so.rstrip())  # stdout is string & Path is tolerant, so safe op
+            if (so) and (not se) and (rc == 0):
+                psiexe = Path(so)
                 if psiexe.exists():
                     os.environ["PATH"] += os.pathsep + str(psiexe.parent)
                     psithon = which("psi4", return_bool=True)
@@ -103,9 +103,12 @@ def get_version(self) -> str:
         if which_prog not in self.version_cache:
             with popen([which_prog, "--version"]) as exc:
                 exc["proc"].wait(timeout=30)
-            if (exc["proc"].returncode != 0) or exc["stderr"]:
-                raise TypeError(f"Error {exc['proc'].returncode} retrieving Psi4 version: " + exc["stderr"])
-            self.version_cache[which_prog] = safe_version(exc["stdout"].rstrip())
+            so, se, rc = exc["stdout"].strip(), exc["stderr"], exc["proc"].returncode
+            if (so) and (not se) and (rc == 0):
+                # Windows echos the command, so split stdout to collect response
+                self.version_cache[which_prog] = safe_version(so.split()[-1])
+            else:
+                raise TypeError(f"Error {rc} retrieving Psi4 version: stdout: {so}, stderr: {se}")
 
         candidate_version = self.version_cache[which_prog]