pw2w90_test

Test suite for pw2wannier90.x program of Quantum ESPRESSO.

How to run the tests

• Modify file environment_variables (program paths and run commands)
  • In the first run, set GENERATE_REFERENCE to true to generate reference data.
  • In later runs, set GENERATE_REFERENCE to false to skip reference data generation.
• Run tests by ./run_tests.sh
  • All tests (except library mode test) are run by default
  • Specific tests can be run by passing the folder names (e.g. ./run_tests.sh fe gaas)
  • SCDM tests can be run by calling ./run_tests.sh scdm)

Library mode

• To run the library mode tests, both the reference (QE_REF) and test (QE_TEST) QE should be linked to the wannier library. (The instructions below are taken and modified based on https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/WAN90_example/README)
  1. Type make lib in the Wannier90 root directory.
  2. In the QE root directory, run ./configure and modify make.inc as follows:
  • Add -D__WANLIB to the MANUAL_DFLAGS variable
  • Add a new variable WANLIB to specify location of Wannier library: WANLIB = -L/path/wannier90 -lwannier
  • Add $(WANLIB) to the QELIBS variable: QELIBS = $(MBD_LIBS) ... $(WANLIB)
  3. Compile QE
• I had to change character(len=*) in line 83 of wannier_lib.F90 to character(len=3) to make QE run. I do not understand why this change is needed...

Code coverage

• To compute the coverage, follow these steps. Note that you should use GNU compilers.
  1. Add -fprofile-arcs -ftest-coverage to the compilation command and add -lgcov --coverage to the linking command (only for pw2wannier90). Compile the program.
  2. Run tests.
  • To obtain coverage for reference QE, one needs to set GENERATE_REFERENCE=true
  3. Go to directory coverage and run ./create_coverage.sh.
  4. Inspect output/index.html.
• Code coverage for my refactoring of pw2wannier90.x (https://gitlab.com/jmlihm/q-e/-/tree/pw2wan) is available here.
  • ref QE (QE develop branch as of 2021.11.23)
  • new QE (my refactoring of pw2wannier90.x (https://gitlab.com/jmlihm/q-e/-/tree/pw2wan))
  • new QE serial (my refactoring of pw2wannier90.x compiled without MPI (https://gitlab.com/jmlihm/q-e/-/tree/pw2wan))
  • The source HTML file is coverage/output/index.html and coverage/output_ref/index.html.

Notes

• Requires python3 and python3 modules fortio and termcolor.
• I cound not run library mode with gcc (even after the change noted above) due to the error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7f081d03e2ed in ???
#1  0x7f081d03d503 in ???
#2  0x7f081c49bf1f in ???
#3  0x7f081c5ebcf4 in ???
#4  0x55714363e11a in wannier_setup_
  at ../wannier_lib.F90:114
#5  0x55714308213b in setup_nnkp_
  at /home/jmlihm/program/qe-dev-gcc/PP/src/pw2wannier90.f90:605
#6  0x5571430a6e4d in pw2wannier90
  at /home/jmlihm/program/qe-dev-gcc/PP/src/pw2wannier90.f90:470
#7  0x55714306f48e in main
  at /home/jmlihm/program/qe-dev-gcc/PP/src/pw2wannier90.f90:102