Update docs

parent 7083ee3e
# Creates: systems.db
def workflow():
from myqueue.job import Job
return [Job('agts.py'),
......@@ -3,7 +3,9 @@
Optimizer tests
This page shows benchmarks of optimizations done with our different optimizers.
This page shows benchmarks of optimizations done with ASE's different
:mod:`optimizers <ase.optimize>`.
Note that the iteration number (steps) is not the same as the number of force
evaluations. This is because some of the optimizers uses internal line searches
or similar.
......@@ -18,19 +20,34 @@ due to different convergence of the self-consistent field.
Test systems
These are the test systems (:download:`systems.db`):
.. csv-table::
:file: systems.csv
:header-rows: 1
EMT calculations
Calculation done with :class:`~ase.calculators.emt.EMT`. Number of steps:
.. csv-table::
:file: emt-iterations.csv
:header-rows: 1
GPAW-LCAO calculations
kpts={'density': 2.0})
Absolute time relative to fastest optimizer:
.. csv-table::
:file: lcao-time.csv
:header-rows: 1
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