kallisto - Release version 1.0.10

Maintenance release to get rid of fixed dependencies to simplify composing methods with their dependency resolving (#47)

Scientific Software - Peer-reviewed - Python
Published by f3rmion over 2 years ago

kallisto - Release version 1.0.9

Bugfix for structure reader that always needed a lowercase path to find the file (#45)

Scientific Software - Peer-reviewed - Python
Published by f3rmion over 3 years ago

kallisto - Release version 1.0.8

Maintenance and bugfix release. Patching SciPy import error due to changes in their scipy.sparse.linalg.eigsh API.

Scientific Software - Peer-reviewed - Python
Published by f3rmion over 3 years ago

kallisto - Release version 1.0.7

Maintenance and bugfix release. Thanks to @RMeli, @Sulstice, and @awvwgk

• Replace cnsp with prox and enable size input (29ab4d7)
• Extend and refactor Lebedev-Laikov grid (548b473)
• CLI: input as positional argument and output as option (230d91b)
• Seperate CLI unit tests from numerical checks (5bd6298)
• Use pytest fixtures for temporary input files (baaa58f)
• Extend test matrix to MacOS (#32)

Scientific Software - Peer-reviewed - Python
Published by f3rmion almost 5 years ago

kallisto - Release version 1.0.6

Maintenance and bugfix release. Thanks to @RMeli and @Sulstice.

• Bugfix: move Lebedev-Laikov grid to kallistopackage (97f1a54) 🐞
• Bugfix: correct shift of substrate in exs (71722fd) 🐞
• Use CODATA2018 with SciPy constants (8d23d89)
• Clean up rmsdmodule (f39b577, dba8a28)
• Increase unit test coverage for exs (47d628d)

Scientific Software - Peer-reviewed - Python
Published by f3rmion almost 5 years ago

kallisto - Release version 1.0.5

Maintenance and bugfix release. Thanks to @RMeli, @Sulstice, and @awvwgk

• Bugfix: remove verbose mode to make CLI more intuitive (2471cb4) 🐞
• JOSS: clean up references, add a list for supported features and modelling helper, remove typos (f962e12, c3bd988)
• Add supported Python versions explicitly (bec5949, 7e8f24a)
• Link developers (34f5da2), add @pprcht to pyproject.toml (34f5da2)

Scientific Software - Peer-reviewed - Python
Published by f3rmion almost 5 years ago

kallisto - Release version 1.0.4

Maintenance and bugfix release. Thanks to @RMeli and @awvwgk

• Bugfix: remove lgtm.com alerts (806c2e1, 7d02fdf) 🐞
• JOSS: simplify installation instructions (d8420d8)
• Remove flake8 dependency from [tool.poetry.dependencies]

Scientific Software - Peer-reviewed - Python
Published by f3rmion almost 5 years ago

kallisto - Release version 1.0.3

Maintenance and bugfix release. Thanks to @awvwgk

• Bugfix: remove hardcoded constraint in writeTransitionMetalConstrains (a1fed6b)🐞

• Bugfix: Fix broken link in CONTRIBUTING.md (9d754e5) 🐞

• Refactor: move large parts of kallisto to its own directory (4a2df26)

• Improved unit test coverage for atom (d2368c5)

• Improved unit test coverage for molecule (3aa9f97)

• Improved unit test coverage for xyz (9789090)

• Improved unit test coverage for turbomole (105ac9a)

• Improved unit test coverage for strucreader (ff5c2a3)

Scientific Software - Peer-reviewed - Python
Published by f3rmion about 5 years ago

kallisto - Release version 1.0.0

First GitHub release of the kallisto program :moon:, which is now open source :fireworks: Check out the online documentation :book: for a complete description of all high-level functionalities.

Scientific Software - Peer-reviewed - Python
Published by f3rmion about 5 years ago