From 9add5e6f31e452e354da1c4d4f122e0395a31435 Mon Sep 17 00:00:00 2001
From: Bengt Giger <bgiger@ethz.ch>
Date: Thu, 31 Oct 2024 08:45:39 +0100
Subject: [PATCH] pymatgen, pymrio to mamba

---
 Dockerfile | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/Dockerfile b/Dockerfile
index 8824570..1ac2855 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -97,6 +97,7 @@ RUN conda config --set default_threads 4 && \
   plotly \
   py3dmol \
   pylatex \
+  pymatgen \
   pymrio \
   pyteomics \
   pytesseract \
@@ -104,6 +105,7 @@ RUN conda config --set default_threads 4 && \
   pyvista \
   rdkit \
   sinfo \
+  scanpy \
   scikit-image \
   scikit-learn \
   seaborn \
@@ -178,11 +180,8 @@ RUN PIP_PROXY=http://proxy.ethz.ch:3128 pip3 install --proxy=http://proxy.ethz.c
   pycosmo \
   pycryptodome \
   pyFAI \
-  pymatgen \
-  pymrio \
   pypardiso \
   rise \
-  scanpy \
   sensemapi \
   summa \
   tensorflow \
-- 
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