It is possible to install msspec without gui, which
reduces a lot the number of dependencies. It is still possible
to export the results as *.png or to view the cluster with
the ase gui.
When building wxPython, the "attrdict" package is needed, but is
now incompatible with Python > 3.10, due to the "collections" package.
The workaround is to ship a patched version of "attrdict" along with
msspec since "attrdict" isn't developped anylonger.
* 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.
This is similar to a "devel" installation, but only the
virtualenv is created and the msspec package is installed
inside (not in edit mode). Bindings to the Fortran code
are not built.
It is intended to use msspec functions to create clusters but
without having to install wx.
epsi-builds/msspec_python3/pipeline/head This commit looks goodDetails
The 'venv' target has been modified to ensure that
setuptools is at the latest version, otherwise the
docker image could not be created.
Dockerfile was modified to pull the master branch
instead of the devel one.
Previously, the ensurepip method was used
but it is not working as expected in some
Python distributions were it is not included.
Falling back to the bootstraping get-pip.py is
safer.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commitDetails
pip was not the default script in the virtualenv in the docker image (pip3 was).
So we had to use "ensurepip" as recommended by the pip team.
The Dockerfile was a bit simplified.
epsi-builds/msspec_python3/pipeline/head This commit looks goodDetails
In the top Makefile, the Python path and version are first checked
before going any further. This is now done in a more cleaner way
by looking at the "sys.version_info variable"
epsi-builds/msspec_python3/pipeline/head This commit looks goodDetails
Just began to rewrite the topmost Makefile which will provide
targets for:
* runing the tests
* creating the Python venv
* building and installing the code
* building the manual and the website
Makefiles in subfolder were also upgraded to fix some issues in
target filenames.
epsi-builds/msspec_python3/pipeline/head This commit looks goodDetails
Makefiles are easier to maintain, I eventually prefer using GNU Make
instead of scons. SConstruct files will be removed when makefiles will
be ready in a future commit.
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
Changes in the main Makefile to include a "venv" and a "doc" targets
The Jenkinsfile now uses only the Makefile. The CI/CI.bash shell script
should not bu used anymore and will be deleted in a future commit.
The installation script does not try anymore to create a virtual environment.
A message at the begining recommends to the user to be in a virtual env. That way
it is possible to use virtualenv, conda, python - m venv or none of this to
create (or not) a virtual environment. It's up to the user.
The script is simpler and *should* be POSIX compliant
Files that have been modified in this commit:
- Makefile
- src/Makefile
- src/msspec/spec/fortran/Makefile
- src/msspec/phagen/fortran/Makefile
- src/install.sh
* Started port of the previous CI.bash
* Also fix bug in spec.f (stdout was closed so nothing appeared on screen
at the second call to libspec)
* Work on test suite
- utils to create clusters are tested
- PED calculator for polar and azimutal scans are tested
Sylvain Tricot
Sylvain Tricot
sylvain tricot
sylvain tricot