[pull] main from grimme-lab:main

README.md

@@ -70,7 +70,7 @@ With *dxtb*, we provide a re-implementation of the xTB methods in PyTorch, which
 pip install dxtb[libcint]
 ```
 
-Installing the libcint interface is highly recommended, as it is significantly faster than the pure PyTorch implementation and provides access to higher-order multipole integrals and their derivatives.
+Installing the libcint interface is highly recommended, as it is significantly faster than the pure PyTorch implementation and provides access to higher-order multipole integrals and their derivatives (**required for GFN2-xTB**).
 However, the interface is currently only available on Linux.
 
 ### conda <a href="https://anaconda.org/conda-forge/dxtb"><img src="https://img.shields.io/conda/vn/conda-forge/dxtb.svg" alt="Conda Version"></a> <a href="https://anaconda.org/conda-forge/dxtb"><img src="https://img.shields.io/conda/dn/conda-forge/dxtb?style=flat&color=orange" alt="Conda Downloads"></a>

src/dxtb/__init__.py

@@ -24,6 +24,14 @@
 # import timer first to get correct total time
 from dxtb._src.timing import timer, kill_timer
 
+
+from os import getenv
+
+if getenv("DXTB_TIMER", "False").lower() not in ("true", "1", "yes", "on"):
+    timer.disable()
+del getenv
+
+
 timer.start("Import")
 timer.start("PyTorch", parent_uid="Import")
 import torch

src/dxtb/_src/calculators/types/base.py

@@ -487,7 +487,18 @@ def __init__(
         dtype : torch.dtype | None, optional
             Data type of the tensor. If ``None`` (default), the data type is
             inferred.
-        """
+        kwargs : Any
+            Additional keyword arguments.
+            - ``auto_int_level``: Automatically set the integral level based on
+              the parametrization. Defaults to ``True``. This should only be
+              turned off for testing purposes.
+            - ``timer``: Enable the timer. Defaults to ``False``. The global
+              timer can also be enabled by setting the environment variable
+              ``DXTB_TIMER`` to ``1``.
+        """
+        if not timer.enabled and kwargs.pop("timer", False):
+            timer.enable()
+
         timer.start("Calculator", parent_uid="Setup")
 
         # setup verbosity first

src/dxtb/_src/cli/argparser.py

@@ -276,6 +276,14 @@ def parser(name: str = "dxtb", **kwargs: Any) -> argparse.ArgumentParser:
         action="store_true",
         help="R|Whether to use strict mode. Throws errors on warnings.",
     )
+    p.add_argument(
+        "--timer",
+        action="store_true",
+        help=(
+            "R|Whether to enable the timer for the calculator. For the "
+            "global timer, set the environment variable 'DXTB_TIMER=1'."
+        ),
+    )
     p.add_argument(
         "--efield",
         type=float,

src/dxtb/_src/cli/driver.py

@@ -116,10 +116,12 @@ def _set_attr(self, attr: str) -> int | list[int]:
         return vals
 
     def singlepoint(self) -> Result | Tensor:
-        timer.start("Setup")
-
         args = self.args
 
+        if timer.enabled is False and args.timer is True:
+            timer.enable()
+        timer.start("Setup")
+
         # logging.basicConfig(
         # level=args.loglevel.upper(),
         # format="%(asctime)s %(levelname)s %(name)s::%(funcName)s -> %(message)s",
@@ -223,7 +225,12 @@ def singlepoint(self) -> Result | Tensor:
 
         # setup calculator
         calc = Calculator(
-            numbers, par, opts=config, interaction=interactions, **dd
+            numbers,
+            par,
+            opts=config,
+            interaction=interactions,
+            **dd,
+            timer=args.timer,
         )
         timer.stop("Setup")