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Expand file tree Collapse file tree Original file line number Diff line number Diff line change 1- # TEMPLATE MDAKit file
2- # --------------------
3- #
4- # Please replace ALL entries with appropriate content for YOUR MDAKit.
5- # Below we use the placeholder GH_HOST_ACCOUNT for the GitHub account where
6- # the source code repository is held, typically your username or the
7- # organization that you're part off.
8- # MYPROJECT is the name of your project (the repository name and here
9- # we assume that this is also the PyPi/conda package name) whereas
10- # MYPACKAGE is how you import it in python.
11- #
12- # See https://mdakits.mdanalysis.org/add.html for more information.
13- #
1+ # QMzyme MDAKit
2+ # -------------
3+ #
144# ------------------------------------------------------------
155# Required entries
166# ------------------------------------------------------------
@@ -61,8 +51,6 @@ documentation_type: UserGuide + API
6151# # List(str): a list of commands to use when installing the mdakit from its
6252# # source code.
6353src_install :
64- - conda create -n qmzyme -y python=3.11
65- - conda activate qmzyme
6654 - pip install git+https://github.com/Klem-Research-Group/QMzyme@main
6755
6856# # str: the package name used to import the mdakit
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