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update plumed version in containers and install python3-venv

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This commit is contained in:
Axel Kohlmeyer
2022-04-21 11:54:27 -04:00
parent 556ad777d1
commit b7a3af7bd1
12 changed files with 18 additions and 12 deletions
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2
tools/singularity/ubuntu16.04.def
View File

@ -14,7 +14,7 @@ From: ubuntu:16.04
libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev \
python-dev libeigen3-dev libgsl-dev libopenblas-dev libreadline-dev \
virtualenv python3-dev python3-pip python3-pkg-resources \
python3-setuptools python3-virtualenv \
python3-setuptools python3-virtualenv python3-venv \
enchant
# create missing readline pkgconfig file

2
tools/singularity/ubuntu18.04.def
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@ -107,7 +107,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_amd_rocm.def
View File

@ -137,7 +137,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_gpu.def
View File

@ -174,7 +174,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_intel_opencl.def
View File

@ -108,7 +108,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_nvidia.def
View File

@ -107,7 +107,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04.def
View File

@ -52,6 +52,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
texlive \
@ -101,7 +102,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_amd_rocm.def
View File

@ -82,6 +82,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -122,7 +123,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_gpu.def
View File

@ -87,6 +87,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -160,7 +161,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_intel_opencl.def
View File

@ -52,6 +52,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -100,7 +101,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_nvidia.def
View File

@ -55,6 +55,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -102,7 +103,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_oneapi.def
View File

@ -51,6 +51,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
texlive \
@ -139,7 +140,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed