QE fix.

usnistgov · Oct 12, 2024 · 080f8ba · 080f8ba
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commit 080f8ba
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diff --git a/jarvis_leaderboard/installations/ES/qe_linux_conda_colab.sh b/jarvis_leaderboard/installations/ES/qe_linux_conda_colab.sh
@@ -0,0 +1,11 @@
+#!/bin/bash
+# May not be efficient
+conda install qe -c conda-forge
+#sudo apt-get update
+#sudo apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
+#git clone https://github.com/QEF/q-e.git
+#cd q-e
+#DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
+#make pw
+# make ph
+# Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_QuantumEspressoColab_Basic_Example.ipynb
diff --git a/jarvis_leaderboard/installations/ES/qe_linux_make_colab.sh b/jarvis_leaderboard/installations/ES/qe_linux_make_colab.sh
@@ -3,7 +3,7 @@ sudo apt-get update
 sudo apt-get install -y libfftw3-3 libfftw3-dev libfftw3-doc
 git clone https://github.com/QEF/q-e.git
 cd q-e
-DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
-make pw
+#DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3'  ./configure
+#make pw
 # make ph
 # Example: https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/JARVIS_QuantumEspressoColab_Basic_Example.ipynb