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Home Page: https://qmlcode.org
License: MIT License
Quantum machine learning (QML) Core Fortran Functions
Home Page: https://qmlcode.org
License: MIT License
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
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)
Current version of SLATM code prints mbtype
value, see the corresponding commit.
Adding -name "*.mod" \
here would fix the issue.
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