ase-run
Atomic Simulation Environment for atomistic simulations
RUN apt-get update && \
apt-get install -y python-ase
RUN apt-get update && \
apt-get install -y python-ase
RUN apt-get update && \
apt-get install -y python-ase
RUN dnf install -y python-ase
RUN apt-get update && \
apt-get install -y python-ase