koopmans - koopmans v1.1.0

What's Changed

• Introducing offset_nscf by @degennar in https://github.com/epfl-theos/koopmans/pull/202
• Decouple scf and w90 (nscf) kgrid in dfpt workflow by @nscolonna in https://github.com/epfl-theos/koopmans/pull/209
• changed from_scratch handling in the trajectory wf by @schuyann in https://github.com/epfl-theos/koopmans/pull/211
• new checkifbin2xml_routine by @schuyann in https://github.com/epfl-theos/koopmans/pull/210
• Easier plotting of real space densities by @schuyann in https://github.com/epfl-theos/koopmans/pull/204
• Updating convergence machinery by @elinscott in https://github.com/epfl-theos/koopmans/pull/205
• Adding version information to kwf files by @elinscott in https://github.com/epfl-theos/koopmans/pull/212
• Updating reference to Linscott et al. (2023) by @elinscott in https://github.com/epfl-theos/koopmans/pull/216
• Fixing bugs in Ang to Bohr conversion when reading cell and atomic positions by @elinscott in https://github.com/epfl-theos/koopmans/pull/217
• Bug fix in setting the number of electrons in kcp in spin-polarized calculations by @nscolonna in https://github.com/epfl-theos/koopmans/pull/223
• Ensuring NumPy 2.0 compatibility by @elinscott in https://github.com/epfl-theos/koopmans/pull/225
• Refactor to run all calculations in separate directories by @elinscott in https://github.com/epfl-theos/koopmans/pull/220

Full Changelog: https://github.com/epfl-theos/koopmans/compare/v1.0.0...v1.1.0

- Python
Published by elinscott about 1 year ago

koopmans - koopmans v1.0.0

This is release v1.0.0 of koopmans.

This latest version of the code uses Quantum ESPRESSO v7.2 (#206), has a corrected license (#208), updated references (#203), an improved DFT bands workflow (#201) and an easy way to cite the code (#197).

For a full changelog, see v1.0.0-rc.1...v1.0.0

- Python
Published by elinscott over 2 years ago

koopmans - koopmans v1.0.0-rc.1

This is release v1.0.0-rc.1 of koopmans.

This updated version of the code changes adds the ability to perform DFPT calculations on a coarse grid (#194) and adds support for a mixing parameter for alpha when calculating the screening parameters self-consistently (#195), and removed the non-robust algebraic parsing of the input files (#187).

For a full changelog, see v1.0.0-beta.6...v1.0.0-rc.1

- Python
Published by elinscott about 3 years ago

koopmans - koopmans v1.0.0-beta.6

This is release v1.0.0-beta.6 of koopmans.

This updated version of the code changes the syntax used for the wannier90 input block. It also has a reorganised test suite using pytest local plugins (rather than the previous ad-hoc solution)

For a full changelog, see v1.0.0-beta.5...v1.0.0-beta.6

- Python
Published by elinscott about 3 years ago

koopmans - koopmans v1.0.0-beta.5

This is release v1.0.0-beta.5 of koopmans.

This updated version of the code can now predict screening parameters using machine learning. This functionality should be treated as experimental for the time being.

For a full changelog, see v1.0.0-beta.4...v1.0.0-beta.5

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v1.0.0-beta.4

This is release v1.0.0-beta.4 of koopmans.

Changes include - koopmans-kcp submodule updated to v0.1.2 (most notably this new version includes fixes to Inf/NaNs that arise when compiling with modern gfortran with optimization) - ase-koopmans requirement updated to v0.1.1 - corrections to the package metadata

For a full changelog, see v1.0.0-beta.3...v1.0.0-beta.4

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v1.0.0-beta.3

This is release v1.0.0-beta.3 of koopmans.

Changes include - all fortran code has been split off to separate repositories and are instead included as submodules - the python code has been tweaked for publication on PyPI (this and all subsequent releases will be available on PyPI) - changes to the tmpdir behaviour - tweaks to the documentation

For a full changelog, see v1.0.0-beta.2...v1.0.0-beta.3

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v1.0.0-beta.2

This is release v1.0.0-beta.2 of koopmans.

Changes include

• ASE is no longer a submodule but instead is installed via pip
• bugfix to centers and spreads in kcp.x with gfortran
• minor tweaks to the documentation

For a full changelog, see v1.0.0-beta.1...v1.0.0-beta.2

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v1.0.0-beta.1

This is release v1.0.0-beta.1 of koopmans.

Asides from some housekeeping, the only subtantial change relative to v0.7 is the automatic generation of the nr?b keywords for kcp.x (See #151)

For a full changelog, see v0.7...v1.0.0-beta.1

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v0.7

This is release v0.7.0 of koopmans.

This is a minor release that adds several new functionalities to the code, including

• a new input file format that is more consistent with the way we instantiate Workflow objects within python. (Note that we do not have backwards compatibility with the old input fle format.)
• workflows and calculators for calculating the dielectric tensor
• ibrav autodetection
• increased test coverage

For a full changelog, see v0.6...v0.7

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v0.6

This is release v0.6.0 of koopmans.

This is a minor release that adds several new functionalities to the code, including - the ability to calculate projected densities of states - an overhauled test suite that is more modular and robust - more user-friendly instantiation of Workflow objects

in addition to several minor bugfixes.

For a full changelog, see https://github.com/epfl-theos/koopmans/compare/v0.5...v0.6

- Python
Published by elinscott over 3 years ago

koopmans - koopmans v0.5

This is release v0.5.0 of koopmans.

This is a minor release that adds several new functionalities to the workflows, including - pseudopotential libraries - block wannierisation - an optimised UI calculator that is now a lot faster - simplified DSCF workflow using more information from the trial Koopmans calculations - unfolding and interpolation for the DFPT workflow

Also, the underlying Quantum ESPRESSO code has been modified: - now upgraded to QE v7.0 - emptystatesnbnd has been replaced with nbnd for the kcp.x code - code that will not be merged with the official QE has been moved into a utilities folder

- Python
Published by elinscott almost 4 years ago

koopmans - koopmans v0.4

This is release v0.4.0 of koopmans.

This is a minor release that makes several substantial changes to the workflow code base with very few consequences for the user.

Most notably for the user... - koopmans now requires python v3.7 and above - there are a few fields in the input file that have changed format (the kpoints and the wannier90 projectors)

Other changes include... - The Calculator classes are now child classes of the corresponding ASE calculators rather than having an _ase_calc attribute - The Workflow class has been reorganised - settings are now managed using the SettingsDict class, a smart class that behaves like a dictionary but with extra checks and balances - more extensive use of typechecking and pathlib

- Python
Published by elinscott over 4 years ago

koopmans - koopmans v0.3

This version of the code now includes the python-based workflows of python_KI.

From this point onwards updates to the python workflow will be made directly to this repository. python_KI will not be maintained and will exist for legacy purposes only.

- Python
Published by elinscott over 4 years ago

koopmans - koopmans v0.2

This was the version of the code used for the calculations in Riccardo's paper. It contains:

• cp_koopmans: the Koopmans CP code
• qe_koopmans: a fork to the official Quantum Espresso GitLab repository (v6.7) containing the modifications to pw2wannier90 and the KC_WANN implementation
• unfold_and_interpolate: the old version of the unfolding Python code. At this stage this was already implemented within python_KI and the version present was not used anymore.

The calculations present in the paper were made using the version 4425d4c of the python_KI repository.

- Python
Published by degennar over 4 years ago

koopmans - koopmans v0.1

Old version of the code before forking the official QE repository and cleaning the local copy of the CP4.1 code.

- Python
Published by degennar about 5 years ago