koopmans v1.1.0

What's Changed

• Introducing offset_nscf by @degennar in #202
• Decouple scf and w90 (nscf) kgrid in dfpt workflow by @nscolonna in #209
• changed from_scratch handling in the trajectory wf by @schuyann in #211
• new check_if_bin2xml_routine by @schuyann in #210
• Easier plotting of real space densities by @schuyann in #204
• Updating convergence machinery by @elinscott in #205
• Adding version information to kwf files by @elinscott in #212
• Updating reference to Linscott et al. (2023) by @elinscott in #216
• Fixing bugs in Ang to Bohr conversion when reading cell and atomic positions by @elinscott in #217
• Bug fix in setting the number of electrons in kcp in spin-polarized calculations by @nscolonna in #223
• Ensuring NumPy 2.0 compatibility by @elinscott in #225
• Refactor to run all calculations in separate directories by @elinscott in #220

Full Changelog: v1.0.0...v1.1.0

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

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

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

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

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

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

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

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

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