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2024-10-17 09:45:10 +08:00
parent 1e9055ebc8
commit 68f7ecbf2d
1 changed files with 3 additions and 3 deletions
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Dockerfile.gromacs_amber
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@@ -67,14 +67,14 @@ COPY ./file/modules-5.4.0.tar.gz /root
# usage: https://nscc.mrzhenggang.com/user-manual/config-env-with-module
RUN <<EOT
#!/bin/bash
# apt-get update && apt-get install -y tcl
apt-get update && apt-get install -y tcl
tar zxvf modules-5.4.0.tar.gz
cd modules-5.4.0
# ./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --with-tclsh=/usr/bin/tclsh
./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --disable-libtclenvmodules
make -j$(nproc)
make install
/opt/modules/bin/modulecmd --version
# /opt/modules/bin/modulecmd
EOT
ARG FFTW_VERSION="3.3.10"
@@ -211,7 +211,7 @@ EOT
COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root
COPY file/l_HPCKit_p_2024.2.1.79_offline.sh file/l_onemkl_p_2024.2.2.17_offline.sh /root
COPY boost_1_86_0.tar.gz /root
COPY file/boost_1_86_0.tar.gz /root
ENV DOWNLOAD_MINICONDA="False"
# install ambertools
RUN <<EOT