Changelogs » Aiida-zeopp

Aiida-zeopp

1.0.0

Improvements

* migrate to aiida-core 1.0 (including exit codes)
* add default output node [[`1a31e3ba`]](https://github.com/ltalirz/aiida-zeopp/commit/1a31e3bcea4301dfb6ad8bc6db74e5ff76eec5e4)
* add trove classifier [[26]](https://github.com/ltalirz/aiida-zeopp/pull/26)
* support undocumented "string" argument to `-ha` option [[27]](https://github.com/ltalirz/aiida-zeopp/pull/27)
* add cli to example + print information on outputs produced [[33]](https://github.com/ltalirz/aiida-zeopp/pull/33)
* add units to output parameters and count blocking spheres [[43]](https://github.com/ltalirz/aiida-zeopp/pull/43)


Bug fixes

* fix bugs when boolean flags set to `False` [[25]](https://github.com/ltalirz/aiida-zeopp/pull/25) [[38]](https://github.com/ltalirz/aiida-zeopp/pull/38)
* fix bug in validation of (empty) block file [[28]](https://github.com/ltalirz/aiida-zeopp/pull/28)
* fix pymatgen pythyon2.7 dependency [[40]](https://github.com/ltalirz/aiida-zeopp/pull/40)
* fix `get_code` utility to find existing codes [[44]](https://github.com/ltalirz/aiida-zeopp/pull/44)

Testing

* move to pytest for testing [[`03e939d`]](https://github.com/ltalirz/aiida-zeopp/commit/03e939dba6f050e6f9811aebe0377df1512f89ab)
* add automatic deployment to PyPI [[`80f8032`]](https://github.com/ltalirz/aiida-zeopp/commit/80f8032edcc1d778f2781b36263aefc33f0b8357)
* include full integration test usind zeo++ executable built on travis [[37]](https://github.com/ltalirz/aiida-zeopp/pull/37)
* include example script in test suite [[43]](https://github.com/ltalirz/aiida-zeopp/pull/43)

0.2.1

Improvements

* add schema for NetworkParameters and document how to access it [[17]](https://github.com/ltalirz/aiida-zeopp/pull/17)
* check if blocked pockets file is empty [[18]](https://github.com/ltalirz/aiida-zeopp/pull/18)
* add parser for pore size distribution [[19]](https://github.com/ltalirz/aiida-zeopp/pull/19)

0.2.0

Improvements

* add parsing of channel output [[7]](https://github.com/ltalirz/aiida-zeopp/pull/7)
* add ZeoppGeometryWorkChain [[8]](https://github.com/ltalirz/aiida-zeopp/pull/8)
* join dictionary outputs in `output_params` [[9]](https://github.com/ltalirz/aiida-zeopp/pull/9)
* support more cli options of `network` [[13]](https://github.com/ltalirz/aiida-zeopp/pull/13)

Bug fixes

* fix channel parser when zero channels [[12]](https://github.com/ltalirz/aiida-zeopp/pull/12)

0.1.1

Improvements

* add support for undocumented `-vsa` option [[`fb3d99b`]](https://github.com/ltalirz/aiida-zeopp/commit/fb3d99bcf73c9f92db833f08e2450256c36dd7ea)
* simplify running tests [[`4d045f8`]](https://github.com/ltalirz/aiida-zeopp/commit/4d045f8050b868fcd50933a791440b1c6b5da7bd) [[`a69a614`]](https://github.com/ltalirz/aiida-zeopp/commit/a69a6144e6ce71ce523ee55d816380a9c0078c93)

0.1

First release.