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Release v1.0.0 #6

Merged
merged 178 commits into from
Aug 10, 2023
Merged

Release v1.0.0 #6

merged 178 commits into from
Aug 10, 2023

Commits on Aug 31, 2017

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Commits on Sep 21, 2017

  1. Added two subcommand parsers:

      * Added charge and potential subcommands
      * Set sys.path[0]='' in __main__.py for fixing wrong imports
        when a command call is used
    brunato committed Sep 21, 2017
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Commits on Oct 10, 2017

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Commits on Oct 11, 2017

  1. 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.
    mauropalumbo75 committed Oct 11, 2017
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Commits on Oct 12, 2017

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  4. small fixes in charge.py missing in previous commit

    some additional output files created with pp.x for Si added to check output formats
    mauropalumbo75 committed Oct 12, 2017
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  6. 2D polar plot on a sphere added

    a dictionary added (struct_info) for storing and printing structural information in output
    mauropalumbo75 committed Oct 12, 2017
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  8. 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)
    mauropalumbo75 committed Oct 12, 2017
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Commits on Oct 13, 2017

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Commits on Oct 16, 2017

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  2. revised api, command line interface and documentation for band struct…

    …ure calculation.
    
    Minor fixes in other parts.
    mauropalumbo75 committed Oct 16, 2017
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  3. revised api, command line interface and documentation for dos calcula…

    …tion.
    
    Minor fixes in other parts.
    mauropalumbo75 committed Oct 16, 2017
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Commits on Oct 17, 2017

  1. submenus choice properly implemented for commands eos, bands and dos.

    documentation updated and minor fixes.
    mauropalumbo75 committed Oct 17, 2017
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  3. old parser removed

    mauropalumbo75 committed Oct 17, 2017
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Commits on Oct 18, 2017

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  2. example7 added

    mauropalumbo75 committed Oct 18, 2017
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  4. minor changes

    mauropalumbo75 committed Oct 18, 2017
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Commits on Oct 23, 2017

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Commits on Nov 16, 2017

  1. 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.
    mauropalumbo75 committed Nov 16, 2017
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  2. Code clean up.

    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.
    mauropalumbo75 committed Nov 16, 2017
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  3. More code clean up.

    mauropalumbo75 committed Nov 16, 2017
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Commits on May 30, 2018

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Commits on Jun 1, 2018

  1. in charge.py separate reading from convertion

    this is the first step for allowing the charge class to store
    data in reciprocal space.
    pietrodelugas committed Jun 1, 2018
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Commits on Jul 3, 2018

  1. 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
    pietrodelugas committed Jul 3, 2018
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Commits on Jan 29, 2019

  1. 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)
    brunato committed Jan 29, 2019
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  2. 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
    brunato committed Jan 29, 2019
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  3. Clean up pp.py module

    brunato committed Jan 29, 2019
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Commits on Feb 1, 2019

  1. Update postqe/fortran/build_qe.sh

      - Made the build script more manageable by setup
      - Added an argument parser
      - Added arguments --replace and --rebuild
    brunato committed Feb 1, 2019
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  2. Update setup.py and fortran/Makefile

      - Python 2 directives removed from Makefile
      - Custom commands for 'build_ext' and 'install'
      - Update README.rst
    brunato committed Feb 1, 2019
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Commits on Mar 28, 2019

  1. 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.
    pietrodelugas committed Mar 28, 2019
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  2. commenting installation of some documentation files

    the installation of some documentation files is temporarily committed
    to allow the usage of virtualenv
    pietrodelugas committed Mar 28, 2019
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Commits on Mar 29, 2019

  1. fixes in setup.py

    * downloads and compiles pyqe only if it doesn't fing the right .so file
    * ase subdirectory in copied on build on installation
    pietrodelugas committed Mar 29, 2019
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  2. Setup changes

    brunato committed Mar 29, 2019
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Commits on Dec 3, 2019

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  2. updating to new ase interface for band structures

    and fixing some examples
    pietrodelugas committed Dec 3, 2019
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Commits on Dec 6, 2019

  1. Start new release 0.5b

    brunato committed Dec 6, 2019
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  3. Fix installation e test_postqe.py

      - Other test scripts have still to be fixed
    brunato committed Dec 6, 2019
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Commits on Dec 8, 2019

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  2. updating the wfc reader

    * 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
    pietrodelugas committed Dec 8, 2019
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Commits on Dec 16, 2019

  1. Moving test samples to tests/examples

      - Full clean of dos.py and eos.py modules
    brunato committed Dec 16, 2019
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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

  1. Add f90wrap dependency

    brunato committed Jul 27, 2021
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Commits on Jul 28, 2021

  1. Adding new Makefiles for f90 wrappers

      - Under development, full build test with UtilXLib/mp_base.f90
    brunato committed Jul 28, 2021
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Commits on Aug 3, 2021

  1. Update wrappers Makefile

      - Preprocessed files .fpp in their origin directory.
    brunato committed Aug 3, 2021
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Commits on Aug 4, 2021

  1. Other tests with f90wrap

    brunato committed Aug 4, 2021
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Commits on Aug 11, 2021

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Commits on Aug 13, 2021

  1. Add QE fresh installation in project subdir

      - QE_TOPDIR not set: download latest QE in project subdir
      - Clean setup.py and postqe/fortran/Makefile
    brunato committed Aug 13, 2021
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Commits on Aug 17, 2021

  1. 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)
    brunato committed Aug 17, 2021
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Commits on Sep 7, 2021

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Commits on Sep 8, 2021

  1. 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
    brunato committed Sep 8, 2021
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Commits on Sep 9, 2021

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  2. Add f90 helpers module

    brunato committed Sep 9, 2021
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  3. Update Fortan wrappers calls

    brunato committed Sep 9, 2021
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Commits on Sep 10, 2021

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  2. Update installation info

    brunato committed Sep 10, 2021
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Commits on Sep 13, 2021

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  2. Add CleanCommand to setup.py

      - With 'clean --all' also removes extension modules from postqe/
      - Refine missing extension modules check
    brunato committed Sep 13, 2021
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Commits on Sep 15, 2021

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Commits on Oct 11, 2021

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Commits on Nov 30, 2021

  1. Update package requirements

    brunato committed Nov 30, 2021
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Commits on May 16, 2022

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  2. 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
    pietrodelugas committed May 16, 2022
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Commits on May 17, 2022

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  2. fixes in some methods

    * format compatibility in get_occupations and get_eigenvalues
    * unit conversion in get_fermi_level and get_eigenvalues
    pietrodelugas committed May 17, 2022
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Commits on May 18, 2022

  1. Set new default for prefix and label arguments

      - get_label() helper function involved for prefix
      - QECalculator involved for label
    brunato committed May 18, 2022
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Commits on May 20, 2022

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  3. Updated examples

    enricosiagri committed May 20, 2022
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  4. Added missing directory

    enricosiagri authored May 20, 2022
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Commits on May 21, 2022

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Commits on May 23, 2022

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Commits on May 24, 2022

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  2. added some methods

    enricosiagri committed May 24, 2022
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Commits on May 25, 2022

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  3. Fix other tests on examples

    brunato committed May 25, 2022
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Commits on May 27, 2022

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  6. small help changes

    enricosiagri committed May 27, 2022
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Commits on Jun 1, 2022

  1. 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
    enricosiagri committed Jun 1, 2022
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Commits on Jun 3, 2022

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Commits on Jun 6, 2022

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  4. small label fix

    enricosiagri committed Jun 6, 2022
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  5. fixing parallel compilation

    -j option used directly on PW and PP builds
    pietrodelugas committed Jun 6, 2022
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  8. label tweaks

    enricosiagri committed Jun 6, 2022
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Commits on Jun 7, 2022

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  4. fix cli help and charge

    enricosiagri committed Jun 7, 2022
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  5. fix print format

    enricosiagri committed Jun 7, 2022
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  6. minor examples tweaks

    enricosiagri committed Jun 7, 2022
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  7. add cli examples

    enricosiagri committed Jun 7, 2022
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  8. fix spelling error

    enricosiagri committed Jun 7, 2022
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  9. fix spelling error

    enricosiagri committed Jun 7, 2022
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  10. Fix cli help

    enricosiagri committed Jun 7, 2022
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Commits on Jun 8, 2022

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Commits on Jun 9, 2022

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  2. vloc_of_g: FIX-ME !!!

    enricosiagri committed Jun 9, 2022
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Commits on Jun 20, 2022

  1. 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
    pietrodelugas committed Jun 20, 2022
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Commits on Jul 21, 2022

  1. update emax-emin

    enricosiagri committed Jul 21, 2022
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  2. minor tweak

    enricosiagri committed Jul 21, 2022
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  3. minor tweak

    enricosiagri committed Jul 21, 2022
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Commits on May 22, 2023

  1. Merge pull request #4 from QEF/develop_Enrico

    Merging branch develop_Enrico into develop
    brunato authored May 22, 2023
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Commits on May 23, 2023

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Commits on May 24, 2023

  1. commented EXTENDED_ARG as it was imported but never used and a minor …

    …tweak in the setup.py file
    enricosiagri committed May 24, 2023
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Commits on May 30, 2023

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Commits on May 31, 2023

  1. several changes:

    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
    pietrodelugas committed May 31, 2023
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Commits on Jun 7, 2023

  1. fixing band structure methods

    forgotten things about calculator
    pietrodelugas committed Jun 7, 2023
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  2. fix cli emin emax

    pietrodelugas committed Jun 7, 2023
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  3. updating example 2

    pietrodelugas committed Jun 7, 2023
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  4. updating example3

    pietrodelugas committed Jun 7, 2023
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Commits on Jun 9, 2023

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  2. Merge pull request #5 from QEF/cmake_build

    PostQE is now building with CMake, removed the QE download.
    brunato authored Jun 9, 2023
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Commits on Jun 28, 2023

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Commits on Jun 29, 2023

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  2. Refactor restoring build_ext subclass

      - Handle inplace for develop installations
      - Remove clean command customization
    brunato committed Jun 29, 2023
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  3. Move source package under src/

      - Avoid conflicts with venv installed packages
    brunato committed Jun 29, 2023
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Commits on Jun 30, 2023

  1. Fix develop installation

      - TODO: handle --editable installation
    brunato committed Jun 30, 2023
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Commits on Jul 1, 2023

  1. Workaround for handling also editable installations

      - TODO: a switch to scikit-build and cmake in the future
    brunato committed Jul 1, 2023
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Commits on Jul 5, 2023

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Commits on Jul 6, 2023

  1. 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
    brunato committed Jul 6, 2023
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  2. Fix schema retrieval in calculator init

      - Fallback to qeschema default if the schema file does not exist
    brunato committed Jul 6, 2023
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  3. 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)
    brunato committed Jul 6, 2023
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  4. Fix documentation building

    brunato committed Jul 6, 2023
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Commits on Aug 8, 2023

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  2. update test to new get_occupation interface

    one needs to specify spin=1 for spin up and spin=2 for spin down
    pietrodelugas committed Aug 8, 2023
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Commits on Aug 9, 2023

  1. Fix deprecation warning for "ignore_bad_restart_file"

      - The warning appears only if the argument is used
    brunato committed Aug 9, 2023
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Commits on Aug 10, 2023

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