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Adding Tests

Following the addition of a new feature or bugfix it is essential to add system and unit tests that demonstrate the functionality of said addition.

This document describes the process of adding new tests to the system as well as implementing your own testing groups.

Warning

Before any code is accepted into CASTEP it must have tests to prove its functionality and robustness.

testcode

CASTEP's test suite is built using the testcode testing platform. This handles all of the generation of benchmarks and comparisons in the test suite.

Valid Properties

CASTEP's extract_results.pl can extract the following properties from the .castep files:

Note

Those in code-style are the names for the properties, those without are just divisions used here

  • Energy
  • PS_Energy
  • FreeEnergy
  • SolvationEnergy
  • dEtot/dlogE
  • Spin
  • AbsSpin
  • Force

  • Stress

  • Phonons

    • Phonon-q
    • Phonon
    • Grad_q(f)
    • Freq
    • g(f)
    • ir
    • Raman

  • Born

    • Species
    • Ion
    • Born

  • Permittivity

    • Polarisability
    • Permittivity
    • epsilon(f)

  • NLO_Chi2

  • Raman

    • Raman_Tr
    • Raman_II
    • depolarisation

  • Electric_constants

  • Compliance_mat

  • Mulliken Populations

    • Species
    • Ion
    • s
    • p
    • d
    • f
    • Total
    • Charge

  • Hirshfeld populations

    • Species
    • Ion
    • Hirshfeld
    • Spin

  • ELF Data

  • elf_fmt

    • gx
    • gy
    • gz
    • ELF(chi)

  • den_fmt

    • gx
    • gy
    • gz
    • density

  • chdiff_fmt

    • gx
    • gy
    • gz
    • diff-den

  • pot_fmt

    • gx
    • gy
    • gz
    • potential

  • Band Structure

    • kx
    • ky
    • kz
    • weight
    • Eigenvalue

  • MD Data

    • MD Labels from the block

  • magres

    • cs_iso
    • cs_aniso
    • cs_eta
    • Cq
    • eta_q
    • hf_iso
    • FC
    • SD
    • PARA
    • DIA
    • TOT

  • TDDFT_Eigenvalues

  • Hugoniostat

    • H-Compression
    • H-Temperature
    • H-Pressure
    • H-Energy

  • EFermi

  • xrd_sf

    • h
    • k
    • l
    • Re(...), Im(...) from output file

The Test folder structure

The CASTEP test folder is structured as follows:

Test
 |- CMakeLists.txt
 |- jobconfig
 |- userconfig
 |- README
 |- List
 |- Electronic
  |- Cr-AFM
   |- Cr_00PBE.uspcc
   |- Cr_AFM.cell
   |- Cr_AFM.param
   |- benchmark.out.castep-23.1.castep-python-1.0.python-3.6.9.inp=Cr_AFM.param
  |- ELF
  |- Electrostatics
  ...
 |- XC
 ...

The key files in the Test directory are:

CMakeLists.txt

CMake source file to build test suite in the CMake build system (see: Adding tests to be run)

jobconfig

Essential file for testcode which defines the jobs, tolerances and categories of tests.

userconfig

Essential file for testcode which defines the commands to run tests and where to look for benchmarks.

README

Brief documentation detailing the purpose of the test suite and how to construct tests.

The tests themselves are generally structured in the folder tree by a folder representing the general category of the tests and then a sub-folder for the specific test case. It is, however, possible to have multiple test cases within these sub-folders.

The structure is used by testcode to determine which properties to check with which tolerances.

Adding Tests

Defining new tests

What do tests look like?

Tests in CASTEP are generally defined via a short CASTEP run (complete with .cell and .param files) which is:

  • Sufficient to demonstrate the functionality in question
  • Short enough that it does not take significant time to run
  • Stable enough that the results do not change significantly from run to run.

Note

These calculations do not necessarily need to be physcially meaningful and in general should not, due to the time requirements.

Adding tests to be run

testcode runs tests according to two files contained in the Test directory.

userconfig

To add tests you should not need to touch userconfig, so we can ignore that here.

jobconfig

If we are adding a new test folder we need to modify jobconfig to include the new test folder, as well as define tolerances on the various properties we might measure within the tests.

The structure of the jobconfig is as follows:

# Run all tests on this folder and all subfolders with the given settings.
[Electronic/*]
run_concurrent = true # (1)
tolerance = (0.015,  None, 'Spin') # (2)

# Override the settings of the general folder for a specific case.
[Electronic/Si2-fine-grid]
tolerance = (0.0003, None, 'Energy'), (0.0003, None, 'PS_Energy')
  1. Enable running tests within this folder in parallel.
  2. Set the tolerance for a given property.

How to ensure stability

CASTEP tests generally want to have a fixed seed using:

rand_seed: 1234567890

Note

The actual value of the rand_seed doesn't matter, only that it is fixed.

The test should also generally be a short run of a small crystal structure to avoid any potential noise accumulating in the answer. The run does not need tight tolerances on E_{\text{cut}} or \mathbf{k}-point meshes, only sufficient to ensure that the answer produced is not noise itself.

Adding Test Groups

Adding to jobconfig

At the end of the jobconfig file, there is a section called categories which contains the list of categories testcode knows about. The structure is: 

<category_name> := <path_to_tests>|<other categories>

Note

The <path_to_tests> can contain wildcards, or absolute paths

Note

All paths are relative to the location of jobconfig in CASTEP's case that is the <root>/Test

Example format of the categories

[categories]
spe-simple           = Electronic/*
bs-simple            = Excitations/*
phonon-simple        = Phonon/*
...
simple               = spe-simple bs-simple phonon-simple [...]
...

Adding to CMake

To add the tests to be compatible with the CMake build system you need to modify the CMakeLists.txt at Test/CMakeLists.txt and add the category to the list on line 157, which looks like:

foreach (CASTEP_TEST_CATEGORY "spe" "bs" "phonon" ...)
  ADD_CATEGORY_TARGETS(${CASTEP_TEST_CATEGORY} TRUE)
endforeach()

Adding to Make

To add the tests properly to the GNU make build system) you need to modify the Makefile at Test/Makefile and add the category in several places.

Add it to the list of .PHONY : 

.PHONY: check check-simple check-spe-simple ...

and create an entry in the appropriate lists for each of the five classes of test jobs:

  1. check
  2. recheck
  3. benchmark
  4. compare
  5. diff

to call your tests when the target is called e.g.:

check-solvation: exe-exists prepare-clean
    $(TESTCODE) $(QUIET_FLAG)  $(PARALLEL) -e $(CASTEPEXE) -c solvation-simple

Note

exe-exists and prepare-clean are to ensure that CASTEP is compiled and that any old test runs are cleared out before starting the tests.