Changelogs » Aiida-zeopp

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Aiida-zeopp

1.1.1

Improvements
  
  * Bump `aiida-core` dependency to 1.1.0 and fix use of deprecated API
  * Drop `monty` dependency

1.1.0

Improvements
  
  * Drop python2 support in view of upcoming aiida 1.1.0 [[54]](https://github.com/ltalirz/aiida-zeopp/pull/54)
  * Add default value for `tot_num_mpiprocs` [[54]](https://github.com/ltalirz/aiida-zeopp/pull/54)

1.0.3

Bug fixes
  
  * make sure input file has .cif extension [[50]](https://github.com/ltalirz/aiida-zeopp/pull/50)

1.0.2

Bug fixes
  
  * reintroduce parsing of ASA output [[49]](https://github.com/ltalirz/aiida-zeopp/pull/49)

1.0.1

Bug fixes
  
  * fix PSD parser for non-porous materials [[48]](https://github.com/ltalirz/aiida-zeopp/pull/48)

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.