From a562fa934c5f42b6d50fbff4816bfa547595fb2d Mon Sep 17 00:00:00 2001 From: diogom Date: Fri, 3 Jan 2025 15:44:12 -0800 Subject: [PATCH] minor improvements --- scripts/run_waterkit.py | 2 +- waterkit/utils.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/scripts/run_waterkit.py b/scripts/run_waterkit.py index eced99d..4f68bc4 100644 --- a/scripts/run_waterkit.py +++ b/scripts/run_waterkit.py @@ -55,7 +55,7 @@ def main(): temperature = args.temperature output_dir = args.output_dir spherical_water_maps = args.spherical_water_maps - autogrid_exec_path = args.autogrid_exec_path + autogrid_exec_path = os.path.abspath(args.autogrid_exec_path) water_model = 'tip3p' # Force to use only one thread per job diff --git a/waterkit/utils.py b/waterkit/utils.py index 2ac6689..e74d1bc 100644 --- a/waterkit/utils.py +++ b/waterkit/utils.py @@ -342,7 +342,7 @@ def is_writable(pathname): testfile = tempfile.NamedTemporaryFile(dir=pathname) testfile.close() except (PermissionError, FileNotFoundError) as e: - raise RuntimeError('Can write in directory %s.' % pathname) from e + raise RuntimeError('Can\'t write in directory %s.' % pathname) from e def execute_command(cmd_line):