The Computational Materials Repository

2.5 The Command Line Interface 39” i n i t i a l . db ”)d : dump : dump the content o f the s e l e c t e d itemsda : dump−a l l : dump the content o f the s e l e c t e d itemsi n c l u d i n g a l l group memberscommit c : commit : w r i t e to r e p o s i t o r ye x i t e : e x i tThe usage of the commands is intuitive with the exception of browse and printstatus that need explaining: browse shows all selected db-files while print statusconsiders only the status of the files scheduled to be uploaded. In our case wehaven’t scheduled anything and choose browse to see the a few selected columnsof what is contained in initial.db:Your c h o i c e : b. . . | d b c a l c u l a t o r | db u s e r | db keywords | d b f i l e n a m e. . . | group | cmr | NULL | i n i t i a l . db. . . | a s e t r a j e c t o r y i t e m | cmr | [ ’ f i r s t ’ ] | i n i t i a l . db. . . | a s e t r a j e c t o r y i t e m | cmr | [ ’ l a s t ’ ] | i n i t i a l . db3 columns .It can be seen that there are three “files”: the items with the db calculator equals“ase trajectory item” are the steps stored in the original trajectory file while the“group” is simply the glue that allows to reconstruct the original trajectory file.There is more information about groups in the section 2.7. In the next step we’dlike to add the keywords “NEB” and “initial” to every item:Your c h o i c e : akrEnter one or more keywords (comma s e p a r a t e d ) : NEB, i n i t i a lAdding keywords done .The success of the operation can again be checked with b. Choose e to exit.Back on the command line the db-file can be submitted to the db-file repositorywith --commit$ cmr −−commit i n i t i a l . dbNow that the file is submitted it can be found using the python interface or thePHP/HTML interface with the keywords NEB and initial.Scheduling and SubmittingIn some scenarios it is necessary to create a dataset offline and when readyupload it to the database. In case of modifications, the changed part of thedataset can be resubmitted. The commands needed to work this way are --add--modify, --status --commit. CMR then creates a subdirectory with the name.cmr that stores the scheduled files: don’t modify them manually!The command --add schedules all traj-files in the current directory as to beadded to the database. During the selection the files are automatically convertedto db-files.$ cmr −add ∗ . t r a jcmr v e r s i o n 0 . 3 . 2 . 5 2 3