This page describes the
eT_launch script and its options.
The launch script,
eT_launch, is a Python script generated during the configure step.
After running setup,
it will be located in your build directory.
The behaviour of
eT_launch does not depend on the location of the script,
so you can copy it wherever you want.
Note that the testscripts depends on
eT_launch being in your build directory,
so moving it will make the tests fail.
The script uses the
argparse Python module,
making it easy to provide command line arguments.
The script is invoked with the command
and, similarly to setup,
a list of options can be listed with the
It is not recommended to run your calculations in
eT_launch to your path in .bashrc and you can run anywhere.
Below is a description of the default behaviour of
Almost all of the steps listed can be modified using command line options
and/or environment variables.
When running the script,
the default behaviour is to create a scratch directory wherever Python feels like.
Usually scratch will be something like
It will then loop over any files with the
.inp extension in the calling
directory in an unspecified order.
Each input file will then be copied to the
scratch directory and eT will be executed as a subprocess.
After eT has finished, the output file, the timing file, and any other relevant output files generated by eT will be copied back to the calling directory with a name that depends on the input file. The script will then proceed to the next input file and repeat the process.
After looping over all the input files, the script will delete the scratch directory if all the calculations finished without error messages.
If an error is detected,
eT_launch will attempt to copy any generated output files to the calling directory,
exit the loop over input files,
and raise an exception without deleting scratch.
if my calling directory contains the files
cc3.inp before calling
it should also contain
All paths given as input or set in environment variables can be given as either absolute or relative to the calling directory.
If any of the files generated by eT_launch` already exists, they will be overwritten.
This section contains a list of relevant environment variables used by
All of them can be overridden by command line options.
Recommended Specifies where
eT_launchshould create the scratch directory. For example, if
eT_SCRATCHis set to
eT_launchwill create something like
~/jobs/eT_scratch/tmpfel2lrwd. Overridden by
eT_launch can save the files generated by eT required for restart,
-save, --save-restart-dir option below.
If this is enabled and
eT_SAVE is set,
eT_launch will create a directory
based on the input file in the directory specified in
eT_SAVE is not set,
the directory is created in the calling directory.
if my input file is
eT_SAVE is set to
and my launch command is
eT_launch ccsd.inp -save,
~/store/eT_save/ccsd is created
and the restart files are copied there.
-save, --save-restart-dir if a directory is provided.
Specifies the location where eT will look for basis set files.
This variable is rarely required to set explicitly because CMake will
set the default to the basis set directory shipped with eT.
Overrides the default set by CMake and is again overridden by
The variables below do not affect the behaviour of
but may be set for the generated subprocesses depending on the input options.
Sets the number of OMP threads available for the eT subprocess.
If PCMSolver is run in the external mode,
-pcm, --pcm-input-file below,
the location of PCMSolver will be added to
PYTHONPATH for the pcm subprocess.
The only positional argument of
eT_launch and can be placed anywhere,
except after optional arguments that take a string such as
so it is safest to provide this argument first.
It accepts any number of strings with paths to eT input files
in the order you wish to execute them.
Note that the files don’t need the
The order can be important,
especially in restart calculations
where you want to restart the second from the first.
For example, if I want to run a CCSD and CC3 calculation
and restart the CC3 calculation from CCSD,
I will use
eT_launch ccsd.inp cc3.inp.
If no input file is explicitly provided,
eT_launch will look in the calling directory
and use all files with the
glob(*.inp)) in whatever order python decides.
If no files are found,
eT_launch will stop with an error message.
This is a built in
Instead of running the script,
the list of options and a short description is printed to file.
Enables additional printing from
If you want to name your output files something else than the default, you can use this option. The argument must be a number of strings equal to the number of input files. For example,
eT_launch tralala.inp -of trololo.out
will generate the output files
Output files do not need to end with the
Specifies the number of OMP threads set for the eT subprocess.
Do not copy the timing file from scratch. Useful if you want to reduce spam.
.xyz files in scratch to work.
Specifies exactly which directory to use as scratch. If it does not exist, it will be created.
eT_launch to not delete scratch when finished.
On clusters you may not have permission to delete
generated scratch directories.
Use this option to avoid spam about lacking permissions in
SLURM.out file or equivalent.
With this option,
eT_launch will continue to loop over output files,
even if errors are detected from eT.
It will also delete scratch when finished
and exit with nominal status.
Mostly for developers.
eT_launch create a restart file directory
based on the input file and the string provided.
If no string is provided,
eT_lanch will look for the``eT_SAVE`` environment variable,
If neither a string or
eT_SAVE is provided,
eT_launch will create a directory in the current work directory.
Files that can be used to restart eT will be copied to this directory
when eT finishes.
The files will be copied if eT finishes with an error message,
but if you are running on a cluster and the calculation times out,
the files will not be saved.
This option is useful on clusters where scratch
is deleted automatically.
the size of the restart files can become very large and you will typically
have limited space in your home area.
Make sure you have set
eT_SAVE to a suitable location
or provide one explicitly.
Filling up your home quota
is an excellent way to get an angry email from your system administrator.
eT_launch search for eT restart files in the provided directory
and copy them to scratch before starting eT.
The number of directories can be as many as there are input files or less.
If there are more input files than load directories,
restart files will be copied for the first input files.
eT_launch ccsd.inp cc3.inp -load ccsd_restart
will look in the
ccsd_restart directory for restart files
for the first input file,
but not for the second.
If the directory is empty,
eT_launch will proceed normally,
but it will give an error if the directory does not exist.
Specifies where eT should look for basis set files through the
LIBINT_DATA_PATH environment variable.
Default is set by CMake to the basis set directory shipped with eT.
Specifies the directory containing the eT executable. Default is set by CMake to the eT build directory.
Specifies the PCMSolver input file if PCMSolver should be run separately in external mode.