PostQE is now building with CMake, removed the QE download. #5
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I was not able to install using the gfortran compiler. In particular fftw libs were not detected by cmake. After installing |
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With Python 3.11 running the tests produce this error: Trying with Python 3.8 works but many tests fails. |
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Yes. It works with Python 3.8 for now. The tests needs to be fixed as I
think they were failing also with the previous version where configure and
make was used.
…On Tue, 23 May 2023, 18:51 Davide Brunato, ***@***.***> wrote:
With Python 3.11 running the tests produce this error:
$ python tests/test_postqe.py
Traceback (most recent call last):
File "/home/brunato/Development/postqe/tests/test_postqe.py", line 19, in <module>
from postqe import EspressoCalculator, PostqeCalculator, get_band_structure
File "/home/brunato/.virtualenvs/postqe-dev/lib/python3.11/site-packages/postqe/__init__.py", line 11, in <module>
from .calculator import EspressoCalculator, PostqeCalculator
File "/home/brunato/.virtualenvs/postqe-dev/lib/python3.11/site-packages/postqe/calculator.py", line 11, in <module>
from modulefinder import EXTENDED_ARG
ImportError: cannot import name 'EXTENDED_ARG' from 'modulefinder' (/usr/lib64/python3.11/modulefinder.py)
Trying with Python 3.8 works but many tests fails.
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…tweak in the setup.py file
I commented out the import of EXTENDED_ARGS as it was imported but never used. Now it shoudl work with python 3.11 |
Yes, I think, this might be a problem related to how I parsed the CMakeCache.txt file. I assumed that the LIBRARY PATHS where always displayed in the same way. We will fix it. |
Maybe remove instead, if it's not used it's useless ... |
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Why add QE source f90 files to postqe repo?
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I am not sure that file comes directly from QE source, it was probably changed and adapted
1. refactoring get_eigenvalues for efficiency: * all eigenvalues are read from xml and chached in an array * get_eigevalues retrieves a slice of the cache array 2. If schema is not provided in input the calculator looks for the data-file-schema.xml file and fetches the schema indicated therein
forgotten things about calculator
PostQE is now building with CMake
Now you MUST specify the QE_TOPDIR variable which means you need to have QE downloaded somewhere
Some files in the build/temp*/postqe-fortran folder have been rearranged.
The Makefile responsible for the f90utils module has been renambed f90utils_Makefile
The Makefile responsibile for the pyqe module has been renamed pyqe_Makefile
The pyqe_Makefile has been modified to link the libraries and include the modules files generated by CMake
For now the F90 variable in the pyqe_Makefile has been hardcoded to gfortran (since the following command is using the -E flag)
The setup.py file has been modified to use cmake.
The setupy.py _build_pyqe_module now also search for the FFT, LAPACK and BLAS libraries paths in the CMakeCache.txt file generated by CMake which are then passed when calling cmake on pyqe_Makefile
The compilation is done using the target qe_pp which probably is compiling more stuff that what is actually needed
Tested installation process: