Testing the installation¶
It is very important that you verify that your Dalton installation correctly reproduces the reference test set before running any production calculations.
The test set driver is CTest which can be invoked with “make test” after building the code.
Environment variables for testing¶
Before testing with “make test” you should export the following environment variables:
$ export DALTON_TMPDIR=/scratch # scratch space for Dalton and LSDalton (adapt path) $ export DALTON_LAUNCHER="mpirun -np 4" # launch tests using 4 processes (only needed for Dalton) $ export LSDALTON_LAUNCHER="mpirun -np 4" # launch tests using 4 processes (only needed for LSDalton)
Note that if you set the DALTON_NUM_MPI_PROCS to something different from 1, the dalton script will assume you have compiled using MPI and run the mpirun command!
Running the test set¶
You can run the whole test set either using:
$ make test
or directly through CTest:
Both are equivalent (“make test” runs CTest) but running CTest directly makes it easier to run sequential tests on several cores:
$ ctest -j4
You can select the subset of tests by matching test names to a regular expression:
$ ctest -R dft
Alternatively you can select the tests with a label matching a regular expression:
$ ctest -L rsp
The following command will give you all available labels:
$ ctest --print-labels