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== v0.5.0 ==
General
Final paper published, ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016)
Core, concrete, requirements kept in requirements.txt and optionals moved to optional_requirements.txt
Schema change to v1.0.2: got rid of calc_states.UNDETERMINED
Import/export, backup and code interaction
[non-back-compatible] Now supporting multiple codes execution in the same submission script. Plugin interface changed, requires adaptation of the code plugins.
Added import support for XYZ files
Added support for van der Waals table in QE input
Restart QE calculations avoiding using scratch using copy of parent calc
Adding database importer for NNIN/C Pseudopotential Virtual Vault
Implemented conversion of pymatgen Molecule lists to AiiDA's TrajectoryData
Adding a converter from pymatgen Molecule to AiiDA StructureData
Queries now much faster when exporting
Added an option to export a zip file
Added backup scripts for efficient incremental backup of large AiiDA repositories
API
Added the possibility to add any kind of Django query in Group.query
Added TCOD (Theoretical Crystallography Open Database) importer and exporter
Added option to sort by a field in the query tool
Implemented selection of data nodes and calculations by group
Added NWChem plugin
Change default behaviour of symbolic link copy in the transport plugins: "put"/"get" methods -> symbolic links are followed before copy; "copy" methods -> symbolic links are not followed (copied "as is").
Schedulers
Explicit Torque support (some slightly different flags)
Improved PBSPro scheduler
Added new num_cores_per_machine and num_cores_per_mpiproc fields for pbs and torque schedulers (giving full support for MPI+OpenMP hybrid codes)
Direct scheduler added, allowing calculations to be run without batch system (i.e. directly call executable)
verdi
Support for profiles added: it allows user to switch between database configurations using the 'verdi profile' command
Added 'verdi data structure import --file file.xyz' for importing XYZ
Added a 'verdi data upf exportfamily' command (to export an upf pseudopotential family into a folder)
Added new functionalities to the 'verdi group' command (show list of nodes, add and remove nodes from the command line)
Allowing verdi export command to take group PKs
Added ASE as a possible format for visualizing structures from command line
Added possibility to export trajectory data in xsf format
Added possibility to show trajectory data with xcrysden
Added filters on group name in 'verdi group list'
Added possibility to load custom modules in the verdi shell (additional property verdishell.modules created; can be set with verdi devel setproperty verdishell.modules)
Added 'verdi data array show' command, using 'json_date' serialization to display the contents of ArrayData
Added 'verdi data trajectory deposit' command line command
Added command options --computer and --code to 'verdi data * deposit'
Added a command line option '--all-users' for 'verdi data * list' to list objects, owned by all users