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Installation

Getting the sources

To install TDEP, you first need to clone the github repository using the command

git clone https://github.com/tdep-developers/tdep.git

Using this command, you will find all the sources in the tdep folder. Go inside this folder.

Compiling

TDEP is written in modern Fortran, and requires a working Fortran environment. All system-specific settings are saved in a file called important_settings. There are some example important_settings.target template files in the examples/build folder of the TDEP repository. We advise to pick the one closest to your target system and adjust the respective fields.

Requirements

  • Fortran compiler. Several f2003/2008 features are extensively used, so the compiler should not be super ancient.
  • BLAS and LAPACK need to be installed
  • FFTW needs to be installed
  • MPI needs to be installed
  • HDF5 needs to be installed with Fortran support.
  • python should be installed
  • gnuplot should be installed

Note: The build_things.sh script assumes that TDEP was cloned and lives in a git repository. If you wish obtain TDEP in another you have to adjust the script.

If you have a package manager, homebrew, apt-get, yay, pacman, you name it, getting these dependencies should be straightforward.

For example, you would run

sudo apt-get install lapack blas hdf5

and confirm that libraries and include files add up at a place where you find them, e.g., /usr/lib or /usr/local/lib. This will be the paths you specify in the important settings.

Example

  • Pick e.g. the ./examples/build/important_settings.gfortran and copy it to important_settings:
cp examples/build/important_settings.gfortran important_settings

  • adjust:

    • FORTRAN_COMPILER: your fortran compiler

    • FCFLAGS: compiler settings to make gfortran (or whatever other compiler you are using) work

    • PATH_TO_BLASLAPACK_LIB: Path to your BLAS and LAPACK installation. Probably /usr/local or similar – when in doubt find it via

      find /usr | grep lapack

      and see where your LAPACK library is actually located on your computer

    • PATH_TO_BLASLAPACK_INC: Same but for the INCLUDE files.

    • PATH_TO_FFTW_LIB, PATH_TO_MPI_LIB, PATH_TO_HDF5_LIB same for FFTW, MPI, HDF5

    • optionally: GNUPLOTTERMINAL, which can be aqua (on macOS), qt or wxt on linux

Then run the build script via

bash build_things.sh --nthreads_make 4

If everything works find, the last lines of the output should be something like:

...

Printing bashrc_tdep, append these lines to your .bashrc for stuff to work nicely
MANPATH=$MANPATH:/path/to/tdep/man
PATH=$PATH:/path/to/tdep/bin
export MANPATH
export PATH
alias gnuplot='gnuplot -persist'

Everything should be set up and good to go!

i.e., add the respective lines to your .bashrc and you are all set up!

If problems occur, please look at the Troubleshooting section below. If you cannot fix the error, please reach out, e.g., via the issue tracker.

Check your installation

We advise to run the tests in ./tests to check your installation.

HDF5

If you need to install HDF5 manually, it can be downloaded here. Installing it should go like

./configure FC=FC CC=CC --enable-fortran --prefix=XX
make
make install

where FC and CC should point to the same Fortran/C compilers you are using to install TDEP.

Instructions for specific platforms

macOS

If you are using Homebrew, you can install all dependencies via brew install, e.g., something like

brew install gcc openmpi gnuplot hdf5

Then proceed as in the example above. Check out the important_settings.osx_gfortran_accelerate file as well for reference.

Supercomputers

This will depend on the supercomputer you work with, but there should be no big problem per se since the requirements are standard software.

There are two template settings files you can look into:

Anaconda

One convenient, (mostly) platform-agnostic way to install TDEP is to use Anaconda.

Prepare environment

Create a conda environment with

conda create --prefix /path/to/where/you/want/to/create/the/conda_env python=3.10

Activate:

conda activate /path/to/where/you/want/to/create/the/conda_env/

Install dependencies

conda install -c conda-forge gfortran openmpi-mpifort scalapack fftw hdf5

Install

Copy ./examples/build/important_settings.conda to important_settings and adjust the PREFIX, i.e.,

...
PREFIX=/path/to/where/you/want/to/create/the/conda_env
...

Note: On some apple-silicon devices you need to point to the libm library in /Library/Developer/CommandLineTools, see troubleshooting section below.

Run

./build_things.sh --nthreads_make 4

The build_things.sh script also provides a --install flag which will install the TDEP binaries and library to the directory specified by the prefix environment variable. If no prefix is set but --install is passed to build_things.sh TDEP is installed to /usr/local.

Shared library

By default TDEP will build a shared version of the libolle library which contains the core routines necessary for TDEP. Casual users should will never need to interact with this build product, but it can be useful if you want to build your own library on top of TDEP and call TDEP routines from your own code.

For example,

export prefix="/home/myhome/tdep_install_dir"
./build_things.sh --install

Troubleshooting

"libary not found for -lm"

If you see the error

...
ld: library not found for -lm
collect2: error: ld returned 1 exit status

on an Apple device with silicon chip (M1, M2, etc.), try adding the following to your important_settings:

FCFLAGS_EXTRA="-L/Library/Developer/CommandLineTools//SDKs/MacOSX13.3.sdk/usr/lib/"

where the given path should point to you MacOS xcode installation lib path.

"not a git repository"

If you see the error

fatal: not a git repository (or any of the parent directories): .git

it means you did not clone TDEP from github. In that case, either clone it or adjust the build_things.sh script.

"error: unrecognized command line option '-fallow-argument-mismatch'; did you mean '-Wno-argument-mismatch'?"

If you see the error

... error: unrecognized command line option '-fallow-argument-mismatch'; did you mean '-Wno-argument-mismatch'?

it likely means that you are using an older Fortran version, and should replace -fallow-argument-mismatch with -Wno-argument-mismatch in your important_settings as suggested.