New functionality for development and labs were added. Some style changes to code. Global dictionary similar to the existing structure in ESCALATE_Capture was added. A more comprehensive development functionality was added including additional folders for targeting both MIT based files and HC/LBL based files. Changes to the file downloading process to ensure that the run returns relevant errors where needed and that the server requests are handled more robustly. Details of the changes are explained in more detail below.
New naming schemes for parsing were included which map older style file names onto a new -- more generalizable naming scheme. Specifically:
1) Expdataentry --> expdataentry OR preparation_interface
2) Crystalform --> Crystalform or observation_interface
3) RobotInput --> robotinput or experiment_specification
4) Template --> experiment_planning_interface
Generalized the workup of the observation interface (old crystal form) to include all of the header information. The result is that the header renaming was moved from the crystal scoring section of the code to jsontocsv.py in the final dataset preparation. Lab specific dictionaries can be used to enable the user to specify column mappings in future versions.
Cleaned up some general issues with the Inchikey based parsing to "organic" "inorganic" "acid". This is especially important when parsing on "inorganic". An error which was resolved in a previous push.
Streamlined CLI interaction. Toggling dev lab will now direct to a specific set of folders for dev. This should be generalized to work for any lab using the dictionary configuration added to devconfig.
New functionality for development and labs were added. Some style changes to code. Global dictionary similar to the existing structure in ESCALATE_Capture was added. A more comprehensive development functionality was added including additional folders for targeting both MIT based files and HC/LBL based files. Changes to the file downloading process to ensure that the run returns relevant errors where needed and that the server requests are handled more robustly. Details of the changes are explained in more detail below.
New naming schemes for parsing were included which map older style file names onto a new -- more generalizable naming scheme. Specifically: 1) Expdataentry --> expdataentry OR preparation_interface 2) Crystalform --> Crystalform or observation_interface 3) RobotInput --> robotinput or experiment_specification 4) Template --> experiment_planning_interface
New development folder with unique credentials was added to the main google drive (housed on HC storage, but permissions given to all devs and to a unique key). The folder can be found here: https://drive.google.com/open?id=1ja-IJ-vqcCd6N5iy5qPs4fIuwj5GJXmD
Generalized the workup of the observation interface (old crystal form) to include all of the header information. The result is that the header renaming was moved from the crystal scoring section of the code to jsontocsv.py in the final dataset preparation. Lab specific dictionaries can be used to enable the user to specify column mappings in future versions.
Cleaned up some general issues with the Inchikey based parsing to "organic" "inorganic" "acid". This is especially important when parsing on "inorganic". An error which was resolved in a previous push.
Streamlined CLI interaction. Toggling dev lab will now direct to a specific set of folders for dev. This should be generalized to work for any lab using the dictionary configuration added to devconfig.