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cleaned installing instructions
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Massimiliano Bonomi committed Apr 5, 2024
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Expand Up @@ -24,30 +24,16 @@ In this and in the next tutorial, we will use two pieces of software: <a href="h

\subsection master-ISDD-1-install Installation

First, check if `conda` is installed on your machine by typing:
You should have all the software installed in a conda environment.
To check this, you can type:

\verbatim
conda
\endverbatim

In case the command is not found, please follow the instructions below to install `conda` in the
directory `/path/to/conda`. You can choose it in your home so that you will have write permission to it.
If `conda` is already installed on your machine, please skip the instructions below and move directly
to the creation of the `conda` environment for this tutorial.

\verbatim
# on Linux:
wget -c https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh
# on MacOS:
# wget -c https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -O miniconda.sh
bash ./miniconda.sh -b -f -p /path/to/conda
# export PATH to find the conda executable
export PATH="/path/to/conda/bin:$PATH"
# initialize bash shell
conda init bash
# activate environment
conda activate ISDD-tutorial-2024
\endverbatim

Now we can create a `conda` environment for the ISDD tutorial using the following commands:
If the environment is not found, you can prepare it yourself.
First, you need to create the conda environment with:

\verbatim
# create environment
Expand All @@ -66,11 +52,12 @@ Finally, we can proceed with the installation of the required software:
\verbatim
conda install --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge plumed
conda install --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge gromacs
conda install -c conda-forge numpy
\endverbatim

The `--strict-channel-priority` might be necessary in case your `conda` install is configured to download packages from the `bioconda` channel. Indeed, `bioconda` contains a version of GROMACS that is **not** patched with PLUMED and would thus not work here.

Keep in mind that every time you open a new shell, in order to use PLUMED and GROMACS you need to
Please keep in mind that every time you open a new shell, in order to use PLUMED and GROMACS you need to
activate the `ISDD-tutorial-2024` environment using the following command:

\verbatim
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Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-6.txt
Found broken examples in automatic/munster.txt
Found broken examples in automatic/ANN.tmp
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Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
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Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in MiscelaneousPP.md

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