diff --git a/install.sh b/install.sh index 8b9b780..8d1b082 100755 --- a/install.sh +++ b/install.sh @@ -1,3 +1,11 @@ #!/bin/bash -pipx install --python python3.9 --force $1 . +# optional pipx arguments can be passed as the first argument +# e.g. ./install.sh --verbose --editable + +# Remove existing installs +pipx uninstall ClayCodeTests > /dev/null 2>&1 +pipx uninstall ClayCode > /dev/null 2>&1 + +# Install the package +pipx install --python python3.10 --force $1 . diff --git a/package/ClayCode/core/gmx.py b/package/ClayCode/core/gmx.py index b8bb838..819a7f2 100644 --- a/package/ClayCode/core/gmx.py +++ b/package/ClayCode/core/gmx.py @@ -259,7 +259,7 @@ def get_mdp_parameter_file( file_or_str=mdp_str, freeze_dims=freeze_dims, ) - if define is not None: + if define is not None and not isinstance(define, bool): if isinstance(define, str): define_str = f"-D{define}" else: @@ -267,6 +267,7 @@ def get_mdp_parameter_file( define_str = " ".join( list(map(lambda d: f"-D{d}", definition)) ) + pass mdp_str = set_mdp_parameter("define", define_str, mdp_str) mdp_str = re.sub( "(^|\n)[^\n]*?\s*?=\s*?\n",