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kvkarandashev

qmllib's Issues

Makefile problems

Running make command yields error message:

mamba env create -f ./environment_dev.yaml -p ./env --quiet
usage: mamba [-h] [--version] [--slow SLOW] [--enable-coverage] [--coverage-file COVERAGE_FILE] [--format FORMAT] [--no-color]
             [--tags TAGS]
             [specs ...]
mamba: error: unrecognized arguments: -p ./env --quiet
make: *** [Makefile:13: env] Error 

I am running this in a fresh environment with python 3.12.2 and the following packages installed:

Package Version


args 0.1.0
clint 0.5.1
coverage 7.4.4
mamba 0.11.3
pip 24.0
setuptools 69.2.0
wheel 0.43.0

Possibly relevant, I decided to see what happens when I uncomment "-p ./env --quiet", yielding the following error:

mamba env create -f ./environment_dev.yaml #-p ./env --quiet
Traceback (most recent call last):
  File "/home/konstantin/miniconda3/envs/testenv/bin/mamba", line 8, in <module>
    sys.exit(main())
             ^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/site-packages/mamba/cli.py", line 16, in main
    runner = factory.runner()
             ^^^^^^^^^^^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/site-packages/mamba/application_factory.py", line 46, in runner
    self._reporter(),
    ^^^^^^^^^^^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/site-packages/mamba/application_factory.py", line 63, in _reporter
    return reporter.Reporter(self._formatter())
                             ^^^^^^^^^^^^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/site-packages/mamba/application_factory.py", line 73, in _formatter
    return self._custom_formatter()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/site-packages/mamba/application_factory.py", line 77, in _custom_formatter
    module = import_module('.'.join(splitted[0:-1]), splitted[-1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/konstantin/miniconda3/envs/testenv/lib/python3.12/importlib/__init__.py", line 90, in import_module
    return _bootstrap._gcd_import(name[level:], package, level)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "<frozen importlib._bootstrap>", line 1387, in _gcd_import
  File "<frozen importlib._bootstrap>", line 1360, in _find_and_load
  File "<frozen importlib._bootstrap>", line 1310, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 488, in _call_with_frames_removed
  File "<frozen importlib._bootstrap>", line 1387, in _gcd_import
  File "<frozen importlib._bootstrap>", line 1360, in _find_and_load
  File "<frozen importlib._bootstrap>", line 1324, in _find_and_load_unlocked
ModuleNotFoundError: No module named 'yaml'
make: *** [Makefile:13: env] Error 1

Compile with OpenMP

          To compile with OpenMP I edited several lines in `_compile.py` as follows:
COMPILER_FLAGS = ["-O3", "-fopenmp", "-m64", "-march=native", "-fPIC",
                     "-Wno-maybe-uninitialized", "-Wno-unused-function", "-Wno-cpp"]
extra_flags = ["-lgomp", "-lpthread", "-lm", "-ldl"] + COMPILER_FLAGS

flags = ["-L/usr/lib/", "-lblas", "-llapack"] + extra_flags

After compiling the code I compared its performance on a test problem to performance of the qml fork with the same fascf.f90 file. qmllib never seemed to use more than one core, as supported by the timings:
OMP_NUM_THREADS=1:
qml: 0.7533 mins
qmllib: 0.8178 mins
OMP_NUM_THREADS=20:
qml: 0.1390 mins
qmllib: 0.8145 mins

Originally posted by @kvkarandashev in #6 (comment)

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