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Release v1.0.0 #6
Commits on Aug 31, 2017
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Commits on Sep 21, 2017
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* Added charge and potential subcommands * Set sys.path[0]='' in __main__.py for fixing wrong imports when a command call is used
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Commits on Oct 10, 2017
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Commits on Oct 11, 2017
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1D charge spherical averaged implemented. Some functions for plotting…
… the charge renamed and modified and tentative writecharge.py file created for handling different output formats.
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Commits on Oct 12, 2017
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small fixes in charge.py missing in previous commit
some additional output files created with pp.x for Si added to check output formats
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2D polar plot on a sphere added
a dictionary added (struct_info) for storing and printing structural information in output
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3D xsf format implemented, some issues to be fixed (Note: there is a …
…mismatch between pp.x and postqe results, it seems to me postqe results are fine)
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Commits on Oct 13, 2017
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Commits on Oct 16, 2017
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revised api, command line interface and documentation for band struct…
…ure calculation. Minor fixes in other parts.
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revised api, command line interface and documentation for dos calcula…
…tion. Minor fixes in other parts.
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Commits on Oct 17, 2017
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submenus choice properly implemented for commands eos, bands and dos.
documentation updated and minor fixes.
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Commits on Oct 18, 2017
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Commits on Oct 23, 2017
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Commits on Nov 16, 2017
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Code clean up, some directories renamed and some files moved.
Tentative GUI code removed. Some code (RGB, spectra) not integrated into postqe moved to new directory "extras". Cython dir and files renamed.
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Readers for binary files removed. Readers for xml format removed (all reading is now done in the calculator). File graphic.py (for plotting RGB and spectra) moved to extras.
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Commits on May 30, 2018
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Commits on Jun 1, 2018
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in charge.py separate reading from convertion
this is the first step for allowing the charge class to store data in reciprocal space.
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Commits on Jul 3, 2018
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fixes some installation issues
* added pyqe.so to data so that is copied on the install dir at installainstallation * fixed some syntax error in MANIFEST.in
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Commits on Jan 29, 2019
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Remove Python 2.7 support and clean cli.py
- Use multiline strings for help messages in cli.py - Fix xmlschema dependency version (now requires >= 1.0.0)
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Clean package file from ase.units import
- Is more clear to import ase.units from ase instead of postqe. - Fixed ase.units import in example1.py
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Commits on Feb 1, 2019
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Update postqe/fortran/build_qe.sh
- Made the build script more manageable by setup - Added an argument parser - Added arguments --replace and --rebuild
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Update setup.py and fortran/Makefile
- Python 2 directives removed from Makefile - Custom commands for 'build_ext' and 'install' - Update README.rst
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Commits on Mar 28, 2019
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use the build of POSTQE_DIR in setup
modify setup construction in order to use the next to be added POSTQE_DIR until the necessary changes are commited to quantum espresso repository the build script points to a temporary address.
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commenting installation of some documentation files
the installation of some documentation files is temporarily committed to allow the usage of virtualenv
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Commits on Mar 29, 2019
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* downloads and compiles pyqe only if it doesn't fing the right .so file * ase subdirectory in copied on build on installation
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Commits on Dec 3, 2019
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updating to new ase interface for band structures
and fixing some examples
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Commits on Dec 6, 2019
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Fix installation e test_postqe.py
- Other test scripts have still to be fixed
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Commits on Dec 8, 2019
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* splitted in 3 functions to save memory amap - get_wf_attributes to read the attributes - get_wavefunctions to read one or more wave functions from the file - get_wfc_miller_indices to read the Miller Indices Changes to be committed: modified: postqe/readutils.py
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Commits on Dec 16, 2019
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Moving test samples to tests/examples
- Full clean of dos.py and eos.py modules
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Commits on Dec 23, 2019
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Commits on Mar 25, 2021
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Commits on Mar 26, 2021
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Commits on Mar 30, 2021
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Commits on Jul 21, 2021
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Commits on Jul 22, 2021
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Commits on Jul 27, 2021
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Commits on Jul 28, 2021
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Adding new Makefiles for f90 wrappers
- Under development, full build test with UtilXLib/mp_base.f90
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Commits on Aug 3, 2021
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- Preprocessed files .fpp in their origin directory.
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Commits on Aug 4, 2021
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Commits on Aug 11, 2021
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Commits on Aug 13, 2021
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Add QE fresh installation in project subdir
- QE_TOPDIR not set: download latest QE in project subdir - Clean setup.py and postqe/fortran/Makefile
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Commits on Aug 17, 2021
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Add other F90 modules and alter python wrapper
- Use --skip=neqq for excluding functions contained in at2ibrav - Change _pyqe import in pyqe.py wrapper (import in a package)
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Commits on Sep 7, 2021
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Commits on Sep 8, 2021
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Refactor BuildExtCommand in setup.py
- Based on build_temp dir - Do not clean every run (use setup.py clean instead) - Add PW_SOURCES to Makefile
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Commits on Sep 9, 2021
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Commits on Sep 10, 2021
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- With 'clean --all' also removes extension modules from postqe/ - Refine missing extension modules check
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Commits on Sep 15, 2021
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Commits on May 16, 2022
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fix how read results reads the xml data file
* added possibility for specifying filename in input and read an arbitrary xml file * default file `prefix.save/data-file-schema.xml` determined using the label
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Commits on May 17, 2022
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* format compatibility in get_occupations and get_eigenvalues * unit conversion in get_fermi_level and get_eigenvalues
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Commits on May 18, 2022
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Set new default for prefix and label arguments
- get_label() helper function involved for prefix - QECalculator involved for label
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Commits on May 20, 2022
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Commits on Jun 1, 2022
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created a pp_dict dictionary format Z : pseudo and integrated into th…
…e calculator. The self.kpts (lines 284-287) is currently broken, working on a fix
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-j option used directly on PW and PP builds
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Commits on Jun 20, 2022
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refactorin band structure features in postqe Calc
* allows to extract eigenvalues for many k-points (much more efficient than extracting values one k point at the time * implement detection of high symmetry k points * special k points dicti is passed to BandPath init method * provide get_bands_structure method of an argument for specifying the labels for special k_points
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Commits on Jul 21, 2022
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Commits on May 22, 2023
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Merge pull request #4 from QEF/develop_Enrico
Merging branch develop_Enrico into develop
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Commits on May 23, 2023
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Commits on May 24, 2023
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commented EXTENDED_ARG as it was imported but never used and a minor …
…tweak in the setup.py file
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Commits on May 30, 2023
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Commits on May 31, 2023
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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
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Commits on Jun 7, 2023
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Commits on Jun 9, 2023
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Merge pull request #5 from QEF/cmake_build
PostQE is now building with CMake, removed the QE download.
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Commits on Jun 28, 2023
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Commits on Jun 29, 2023
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Refactor restoring build_ext subclass
- Handle inplace for develop installations - Remove clean command customization
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Move source package under src/
- Avoid conflicts with venv installed packages
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Commits on Jun 30, 2023
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Commits on Jul 1, 2023
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Workaround for handling also editable installations
- TODO: a switch to scikit-build and cmake in the future
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Commits on Jul 5, 2023
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Commits on Jul 6, 2023
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Fix assert misusage and fix flake8 tests
- An assert statement shouldn't be used for replacing an if statement, because it's skipped in optimized code. The correct usage is to check mandatory conditions that have to be true, otherwise to exit (do not intercept with an except inside the program code). - Fix flake8 configurations in tox.ini
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Fix schema retrieval in calculator init
- Fallback to qeschema default if the schema file does not exist
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Fix read_results() and get_pseudo_density() of EspressoCalculator
- Remove filename argument from both methods - The default XML output filename is data-file.xml - Reshape test cases (rename dirs and data-file.xml)
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Commits on Aug 8, 2023
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update test to new get_occupation interface
one needs to specify spin=1 for spin up and spin=2 for spin down
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Commits on Aug 9, 2023
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Fix deprecation warning for "ignore_bad_restart_file"
- The warning appears only if the argument is used
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Commits on Aug 10, 2023
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