Closed ljmartin closed 4 months ago
as an aside, I figured this docker image could be useful for mac users (encountered some trouble compiling XTB on mac). I'm not a docker native so no idea if this is efficient, but it works:
FROM ubuntu:latest
ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && apt-get install -y \
python3 \
python3-pip \
git \
&& rm -rf /var/lib/apt/lists/*
RUN ln -s /usr/bin/python3 /usr/bin/python
RUN apt-get update && apt-get install -y wget
RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh \
&& bash miniconda.sh -b -p /opt/miniconda \
&& rm miniconda.sh
ENV PATH="/opt/miniconda/bin:${PATH}"
RUN git clone https://github.com/Shualdon/QupKake.git && cd QupKake && conda env create -f environment.yaml && conda init
RUN echo "source activate qupkake" >> ~/.bashrc
RUN cd QupKake && pip install .
RUN apt-get install -y libglib2.0-0 libsm6 libxrender1 libxext6 #required by PandasTools > rdMolDraw2d
mkdir output
docker run -v $(pwd)/output:/app/output docker_app_name qupkake smiles "CCCO" -r /app/output
Hey @ljmartin,
As we talked, you should install the right xTB version (6.4.1) as newer version don't support mol\sdf files created using RDKit for some reason (see https://github.com/ReactionMechanismGenerator/ARC/issues/655). They have detailed installation guides using CMake or meson.
Thanks for the docker image! I will work to add official docker images in the future.
hi all, congrats on the nice publication and code here.
I think using a newer version of xtb is leading to featurization errors. QupKake runs nicely using the prepackaged binary of xtb (version 6.4.1), but not when specifying a, more recent, pre-built binary (v 6.6.1). Potentially there's a difference in the output files, but I can't track it down.
prepackaged binary is version:
newer version:
this works fine:
but this terminates with error:
error message:
just to verify the xtb install is functional:
terminates without error.
thanks again for a great package!