- Add support for undocumented
-allowAdjustCoordsAndCellflag [#54]
- Bump
aiida-coredependency to 1.1.0 and fix use of deprecated API - Drop
montydependency
- Drop python2 support in view of upcoming aiida 1.1.0 [#54]
- Add default value for
tot_num_mpiprocs[#54]
- make sure input file has .cif extension [#50]
- reintroduce parsing of ASA output [#49]
- fix PSD parser for non-porous materials [#48]
- migrate to aiida-core 1.0 (including exit codes)
- add default output node [
1a31e3ba] - add trove classifier [#26]
- support undocumented "string" argument to
-haoption [#27] - add cli to example + print information on outputs produced [#33]
- add units to output parameters and count blocking spheres [#43]
- fix bugs when boolean flags set to
False[#25] [#38] - fix bug in validation of (empty) block file [#28]
- fix pymatgen pythyon2.7 dependency [#40]
- fix
get_codeutility to find existing codes [#44]
- move to pytest for testing [
03e939d] - add automatic deployment to PyPI [
80f8032] - include full integration test usind zeo++ executable built on travis [#37]
- include example script in test suite [#43]
- add schema for NetworkParameters and document how to access it [#17]
- check if blocked pockets file is empty [#18]
- add parser for pore size distribution [#19]
- add parsing of channel output [#7]
- add ZeoppGeometryWorkChain [#8]
- join dictionary outputs in
output_params[#9] - support more cli options of
network[#13]
- fix channel parser when zero channels [#12]
First release.