* The numpy.alen() function is deprecated. We use len() instead
* The use of pkg_resources is discouraged. We use importlib.metadata
instead. I also removed setuptools_scm get_version. I switch to
a simple call to "git describe", easier now that we use git flow
* The build fails with python3.10 if compiling wx from sources.
A fix in the Makefile will be proposed in a future commit.
A module (cli.py) is used to provide an entry point for the msspec
package. It is here to be PEX-compatible (https://github.com/pantsbuild/pex)
that may be used to provide a zero-install msspec distribution.
To deal with the case of previously installed version of msspec,
the order in which the version is checked has changed.
1- test if we can infer the version from the SCM
2- check if a VERSION file exists
3- take the version from the distribution
The version is now not hardcoded anymore in the python module. We use
setuptools_scm or pkg_resources instead.
There was also a bug in the linkage for PED with matrix inversion using
external lapack.
Finally, the install script install now requirements and all requirements
are stored in the requirements.txt file. setup.py looks inside to set its
"install_requires" keyword.
It was impossible to perform an energy scan in EIG spectroscopy.
The calculator and calcio modules were corrected.
We can now compute the spectral radius vs energy with and without
renormalization for EIG spectroscopy mode
The G_n, Sigma_n, Z_n and Lowdin K^2 methods are supported for
the inversion algorithm.
This commit fixes also several issues in the GUI and in the
hemispherical_cluster function
Sylvain Tricot