Texase is a TUI¹ for ASE databases. It allows you to quickly get an overview and navigate an ASE database.

Built with Textual

Install texase with pip

pip install texase

After installation do texase file.db where file.db is your ASE database.

• Press ? to view all keybindings

• Navigation

Move the cursor with the arrow keys to select different rows and columns.

• Press Space to mark a row.

Marking can be used with many subsequent action, e.g. view, export, add/remove key value pairs etc.

• Filter (/) and search (Ctrl-s)

Show only rows based on a filter. Search for a certain string/regex, subsequent key presses on Ctrl-s moves the cursor to the next match.

• Viewing (v)

Open the current row or all marked rows with ASE GUI.

• Importing/Exporting trajectories/databases (i/x)

Import an external file to the database or save current or all marked rows to a file.

• Add/remove/edit key value pairs (k/d/e)

Manipulate the key value pairs as much as you like. Mind that some key value pairs belonging to the Atoms object cannot be changed.

• Press Enter and see and modify all the details of a row.

• Adding/removing columns (+/-)

Remove the column of the current cursor with - and add columns not shown with +. Columns can also be added by clicking the corresponding key at the bottom of the screen. Chosen columns are saved between invocations of the same database.

• Deleting rows (#)
• Suspend the app (Ctrl-z)

This keeps the texase with the database loaded in memory and returns to the command line. The app can be brought back to focus with fg. It is possible to suspend more invocations of texase and selectively bring them to the foreground.

I use the database in ASE a lot. The command line interface ase db could slow me down a bit though when I wanted to check out the results of some calculations and then view a structure or get some output in another way. I would normally go:

• ase db file.db
• ase db -L 0 file.db
• ase db -s energy file.db
• ase gui file.db@id=32

Now I can just do texase file.db and navigate with single key presses.

MPL