Merge branch 'develop' into develop

Author: pxlxingliang

Dockerfile.gnu

@@ -1,6 +1,6 @@
 FROM debian:bullseye-slim
 
-RUN apt-get update && apt-get install -y --no-install-recommends git g++ gfortran libssl-dev make cmake vim wget bc unzip python\
+RUN apt-get update && apt-get install -y --no-install-recommends git g++ gfortran libssl-dev make cmake vim wget bc unzip python3-numpy\
     && apt-get install -y --no-install-recommends mpich libmpich-dev
 
 ENV GIT_SSL_NO_VERIFY=1 TERM=xterm-256color

tests/integrate/tools/catch_properties.sh

@@ -291,8 +291,8 @@ if ! test -z "$deepks_out_labels" && [ $deepks_out_labels -eq 1 ]; then
 fi
 
 if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -eq 1 ]; then
-	odelta=`python get_odelta.py`
+	odelta=`python3 get_odelta.py`
 	echo "odelta $odelta" >>$1
-	oprec=`python get_oprec.py`
+	oprec=`python3 get_oprec.py`
 	echo "oprec $oprec" >> $1
 fi