diff --git a/src/stko/_internal/calculators/orca_calculators.py b/src/stko/_internal/calculators/orca_calculators.py index ef26d04..8155420 100644 --- a/src/stko/_internal/calculators/orca_calculators.py +++ b/src/stko/_internal/calculators/orca_calculators.py @@ -254,7 +254,7 @@ def _run_orca( # noqa: PLR0913 stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) self._check_outcome(out_file) if self._discard_output: diff --git a/src/stko/_internal/calculators/xtb_calculators.py b/src/stko/_internal/calculators/xtb_calculators.py index 0aa90d6..afbabe9 100644 --- a/src/stko/_internal/calculators/xtb_calculators.py +++ b/src/stko/_internal/calculators/xtb_calculators.py @@ -329,7 +329,7 @@ def _run_xtb( stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) finally: os.chdir(init_dir) diff --git a/src/stko/_internal/optimizers/gulp.py b/src/stko/_internal/optimizers/gulp.py index 4347ed0..d40497e 100644 --- a/src/stko/_internal/optimizers/gulp.py +++ b/src/stko/_internal/optimizers/gulp.py @@ -601,7 +601,7 @@ def _run_gulp(self, in_file: Path, out_file: Path) -> None: stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) def extract_final_energy(self, out_file: Path) -> float: diff --git a/src/stko/_internal/optimizers/macromodel.py b/src/stko/_internal/optimizers/macromodel.py index a313024..7d9fdc1 100644 --- a/src/stko/_internal/optimizers/macromodel.py +++ b/src/stko/_internal/optimizers/macromodel.py @@ -138,7 +138,7 @@ def _run_bmin(self, mol: stk.Molecule, run_name: str) -> None: incomplete = True while incomplete: process = sp.Popen( - opt_cmd, # noqa: S603 + opt_cmd, stdout=sp.PIPE, stderr=sp.STDOUT, universal_newlines=True, @@ -228,7 +228,7 @@ def _kill_bmin(self, run_name: str) -> None: incomplete = True while incomplete: out = sp.run( - cmd, # noqa: S603 + cmd, stdout=sp.PIPE, stderr=sp.STDOUT, text=True, @@ -249,7 +249,7 @@ def _kill_bmin(self, run_name: str) -> None: start = time.time() while name in output: output = sp.run( - cmd, # noqa: S603 + cmd, stdout=sp.PIPE, stderr=sp.STDOUT, text=True, @@ -345,7 +345,7 @@ def _run_structconvert(self, input_path: Path, output_path: Path) -> None: # Execute the file conversion. try: convrt_return = sp.run( - convrt_cmd, # noqa: S603 + convrt_cmd, stdout=sp.PIPE, stderr=sp.STDOUT, text=True, diff --git a/src/stko/_internal/optimizers/xtb.py b/src/stko/_internal/optimizers/xtb.py index 40ccd91..15e2653 100644 --- a/src/stko/_internal/optimizers/xtb.py +++ b/src/stko/_internal/optimizers/xtb.py @@ -382,7 +382,7 @@ def _run_xtb(self, xyz: str, out_file: Path | str) -> None: stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) def _write_detailed_control(self) -> None: @@ -810,7 +810,7 @@ def _run_crest(self, xyz: str, out_file: Path | str) -> None: stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) def _run_optimization( @@ -1056,7 +1056,7 @@ def _run_xtb(self, xyz: str, out_file: Path | str) -> None: stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) def _run_optimization( @@ -1398,7 +1398,7 @@ def _run_crest(self, xyz: Path, out_file: Path) -> None: stdout=f, stderr=sp.PIPE, # Shell is required to run complex arguments. - shell=True, # noqa: S602 + shell=True, ) def _run_optimization(