New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
[WIP] Introduce more intuitive method names in Data classes and reduce required input parameter for TrajectoryData.set_trajectory() method #2310
Commits on Dec 6, 2018
-
Configuration menu - View commit details
-
Copy full SHA for d225427 - Browse repository at this point
Copy the full SHA d225427View commit details -
Configuration menu - View commit details
-
Copy full SHA for 2501641 - Browse repository at this point
Copy the full SHA 2501641View commit details -
Configuration menu - View commit details
-
Copy full SHA for de30a41 - Browse repository at this point
Copy the full SHA de30a41View commit details -
Configuration menu - View commit details
-
Copy full SHA for f14e35e - Browse repository at this point
Copy the full SHA f14e35eView commit details -
Configuration menu - View commit details
-
Copy full SHA for 0ed768e - Browse repository at this point
Copy the full SHA 0ed768eView commit details -
Configuration menu - View commit details
-
Copy full SHA for 31b6269 - Browse repository at this point
Copy the full SHA 31b6269View commit details -
Adjust tests according to renamed functions
Change tests for dataclasses (StructureData, TrajectoryData) to call the renamed functions .get_structures() (former ._get_aiida_structures()) and .get_cif() (former ._get_cif())
Configuration menu - View commit details
-
Copy full SHA for cb6371c - Browse repository at this point
Copy the full SHA cb6371cView commit details -
Make stepid and cells parameter optional
Change TrajectoryData to make passing stepids and cells optional. While nothing will be stored for cells if not given a consecutive sequence will be automatically assigned to stepids if missing from the inputs.
Configuration menu - View commit details
-
Copy full SHA for 4f1ab4d - Browse repository at this point
Copy the full SHA 4f1ab4dView commit details -
Store symbols in TrajectoryData attribute instead of array
As proposed in issue aiidateam#201 symbols are now stored in a TrajectoryData attribute rather than an array to simplify the query for these symbols
Configuration menu - View commit details
-
Copy full SHA for 8f2c928 - Browse repository at this point
Copy the full SHA 8f2c928View commit details -
Configuration menu - View commit details
-
Copy full SHA for 5580c4e - Browse repository at this point
Copy the full SHA 5580c4eView commit details -
Configuration menu - View commit details
-
Copy full SHA for 0452968 - Browse repository at this point
Copy the full SHA 0452968View commit details -
Adjust pylint options for CifData
Move set of pylint options inside CifData class. Disable check for too-many-public-methods complaining about 21/20 public methods after renaming _get_aiida_structure -> get_structure making get_structure() method public
Configuration menu - View commit details
-
Copy full SHA for f6061fc - Browse repository at this point
Copy the full SHA f6061fcView commit details -
Configuration menu - View commit details
-
Copy full SHA for 10316a5 - Browse repository at this point
Copy the full SHA 10316a5View commit details -
Configuration menu - View commit details
-
Copy full SHA for 0e20afd - Browse repository at this point
Copy the full SHA 0e20afdView commit details -
Configuration menu - View commit details
-
Copy full SHA for 51a0a6a - Browse repository at this point
Copy the full SHA 51a0a6aView commit details -
Change is_alloy() and has_vacancies() methods to properties
Make class methods .is_alloy() and .has_vacancies() for StrutureData and Kind classes accessible as class properties .is_alloy and .has_vacancies
Configuration menu - View commit details
-
Copy full SHA for dd37eca - Browse repository at this point
Copy the full SHA dd37ecaView commit details -
Configuration menu - View commit details
-
Copy full SHA for e37b233 - Browse repository at this point
Copy the full SHA e37b233View commit details -
Configuration menu - View commit details
-
Copy full SHA for 9953408 - Browse repository at this point
Copy the full SHA 9953408View commit details -
Configuration menu - View commit details
-
Copy full SHA for 9bd7bd2 - Browse repository at this point
Copy the full SHA 9bd7bd2View commit details -
Configuration menu - View commit details
-
Copy full SHA for 81ff185 - Browse repository at this point
Copy the full SHA 81ff185View commit details
Commits on Dec 13, 2018
-
Configuration menu - View commit details
-
Copy full SHA for 980b34d - Browse repository at this point
Copy the full SHA 980b34dView commit details -
Configuration menu - View commit details
-
Copy full SHA for 03ff7a5 - Browse repository at this point
Copy the full SHA 03ff7a5View commit details -
Remove superfluous check for list dimensionality
In function _internal_validate the 'symbols' list containing atomic names is checked for being 1D using the shape of the array. However, each entry of this list is ensured to be of type six.string_types somewhere upstream in this function which would already have triggered if the list is not purely 1D (contains one or more lists as entry somewhere)
Configuration menu - View commit details
-
Copy full SHA for 467d37b - Browse repository at this point
Copy the full SHA 467d37bView commit details -
Configuration menu - View commit details
-
Copy full SHA for 016a59d - Browse repository at this point
Copy the full SHA 016a59dView commit details -
Configuration menu - View commit details
-
Copy full SHA for bd23d8f - Browse repository at this point
Copy the full SHA bd23d8fView commit details -
Configuration menu - View commit details
-
Copy full SHA for 44b2e88 - Browse repository at this point
Copy the full SHA 44b2e88View commit details
Commits on Dec 29, 2018
-
Fix pylint complaining about missing 'warn' member.
Had to reformat the warning.warn() function arguments to get pylint invoke the set 'disable=no-member' option.
Configuration menu - View commit details
-
Copy full SHA for 505222f - Browse repository at this point
Copy the full SHA 505222fView commit details -
Configuration menu - View commit details
-
Copy full SHA for 82ffebb - Browse repository at this point
Copy the full SHA 82ffebbView commit details