Updated repr to always include .success for ProgramOutputs and to sho…

CHANGELOG.md

@@ -6,6 +6,11 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Changed
+
+- Added `threading.Lock()` to `capture_sys_stdout` so that it is thread safe.
+- Cached `XTBAdapter.program_version` result since calls to `importlib.metadata.version(...)` call `os.listdir()` and when doing very many `xtb` calls these became substantial (almost 1/2 the execution time). We have to use `importlib.metadata.version` rather than `xtb.__version__` directly because their `__version__` string is wrong.
+
 ## [0.7.3] - 2024-07-12
 
 ### Added

qcop/adapters/utils.py

@@ -10,6 +10,7 @@
 import subprocess
 import sys
 import tempfile
+import threading
 from contextlib import contextmanager
 from io import StringIO
 from pathlib import Path
@@ -178,36 +179,44 @@ def capture_logs(
         logger.removeHandler(handler)
 
 
+lock = threading.Lock()
+
+
 @contextmanager
 def capture_sys_stdout():
     """Capture stdout from a program that bypasses the sys.stdout object.
 
     Useful for capturing logs written by C/C++ libraries such as xtb.
+
+    The lock is necessary since we are modifying a global resource, the stdout file
+    descriptor, which is shared between threads. Without this lock race conditions
+    cause random output to be printed to the console and may freeze the program.
     """
-    # Create a pipe to capture output
-    r, w = os.pipe()
+    with lock:
+        # Create a pipe to capture output
+        r, w = os.pipe()
 
-    # Save the original stdout and stderr file descriptors
-    try:
-        stdout_fd = sys.stdout.fileno()
-    except AttributeError:  # Handles case where celery LoggingProxy is sys.stdout
-        stdout_fd = sys.__stdout__.fileno()
-    old_stdout = os.dup(stdout_fd)
+        # Save the original stdout and stderr file descriptors
+        try:
+            stdout_fd = sys.stdout.fileno()
+        except AttributeError:  # Handles case where celery LoggingProxy is sys.stdout
+            stdout_fd = sys.__stdout__.fileno()
+        old_stdout = os.dup(stdout_fd)
 
-    # Redirect stdout and stderr to the write end of the pipe
-    os.dup2(w, stdout_fd)
-    try:
-        yield r  # Allow code to be executed within the context manager block
-    finally:
-        # Restore stdout and stderr
-        os.dup2(old_stdout, stdout_fd)
+        # Redirect stdout and stderr to the write end of the pipe
+        os.dup2(w, stdout_fd)
+        try:
+            yield r  # Allow code to be executed within the context manager block
+        finally:
+            # Restore stdout and stderr
+            os.dup2(old_stdout, stdout_fd)
 
-        # Close the duplicated fds
-        os.close(old_stdout)
-        os.close(w)
+            # Close the duplicated fds
+            os.close(old_stdout)
+            os.close(w)
 
-        # Close the read ends of the pipe
-        os.close(r)
+            # Close the read ends of the pipe
+            os.close(r)
 
 
 def construct_provenance(

qcop/adapters/xtb.py

@@ -20,6 +20,12 @@
 from .base import ProgramAdapter
 from .utils import capture_sys_stdout, set_env_variable
 
+# NOTE: Calls to importlib.metadata.version("xtb") are slow due to underlying calls to
+# os.listdir(), so we cache the version number here. This is necessary because the
+# __version__ string in xtb.__init__.py is wrong so we have to look this up dynamically
+# in the program_version method.
+CACHED_XTB_VERSION = None
+
 
 class XTBAdapter(ProgramAdapter[ProgramInput, SinglePointResults]):
     """Adapter for xtb-python."""
@@ -54,7 +60,12 @@ def program_version(self, stdout: Optional[str] = None) -> str:
         Returns:
             The program version.
         """
-        return importlib.metadata.version(self.program)
+        global CACHED_XTB_VERSION
+        if CACHED_XTB_VERSION:
+            return CACHED_XTB_VERSION
+        else:
+            CACHED_XTB_VERSION = importlib.metadata.version(self.program)
+            return CACHED_XTB_VERSION
 
     @staticmethod
     def _ensure_xtb():