From 2ded29cd62a4570f56a5644d33df2bee2afa47db Mon Sep 17 00:00:00 2001 From: ndaelman Date: Fri, 6 Sep 2024 13:39:46 +0200 Subject: [PATCH] Add `subroutine_name_internal` quantity --- src/nomad_simulations/schema_packages/general.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/nomad_simulations/schema_packages/general.py b/src/nomad_simulations/schema_packages/general.py index e3d75fa7..76501b62 100644 --- a/src/nomad_simulations/schema_packages/general.py +++ b/src/nomad_simulations/schema_packages/general.py @@ -116,6 +116,18 @@ class Program(Entity): a_eln=ELNAnnotation(component='StringEditQuantity'), ) + subroutine_name_internal = Quantity( + type=str, + description=""" + Specifies the name of the subroutine of the program at large. + This only applies when the routine produced (almost) all of the output, + so the naming is representative. This naming is mostly meant for users + who are familiar with the program's structure. + """, + a_eln=ELNAnnotation(component='StringEditQuantity'), + ) + + compilation_host = Quantity( type=str, description="""