From f90d30e1a94092ff9ff470f14a153cceff4085a6 Mon Sep 17 00:00:00 2001 From: jrudz Date: Tue, 9 Jul 2024 23:48:13 +0200 Subject: [PATCH] fixed titles --- docs/custom_workflows.md | 2 +- docs/intro.md | 2 +- docs/nomad_simulations.md | 2 +- docs/parser_plugins.md | 2 +- docs/schema_plugins.md | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/docs/custom_workflows.md b/docs/custom_workflows.md index 82fc643..07ada0a 100644 --- a/docs/custom_workflows.md +++ b/docs/custom_workflows.md @@ -1,4 +1,4 @@ -# Part V: Interfacing complex simulation and analysis workflows with NOMAD. +# Part 5 - Interfacing complex simulation and analysis workflows with NOMAD. The concept of workflow is essential in simulations and analysis of Materials Science and Chemistry data. In NOMAD, we give support to workflows and understand them as a way of organizing data to keep the full provenance of an activity (either experimental or computational). Workflows can be also parsed in NOMAD in two slightly different ways: in an automatic way or by defining a custom workflow additional file. The first case is done when the simulation input and output files contain enough information to recognize a certain workflow, and it is typically done in the parser plugin. You can read more on how to prepare your input/output files to make this automatic recognition easier in the [Extra: Standard workflows recognition](#standard-workflows-recognition) section at the end of this page. diff --git a/docs/intro.md b/docs/intro.md index b370024..f5d7687 100644 --- a/docs/intro.md +++ b/docs/intro.md @@ -1,4 +1,4 @@ -# Introduction to the NOMAD software and repository +# Part 1 - Introduction to the NOMAD software and repository This section of the tutorial consists of a slide presentation: [Introduction Talk Slides](https://box.hu-berlin.de/f/6a12dd6c8db348918381/){:target="_blank"} diff --git a/docs/nomad_simulations.md b/docs/nomad_simulations.md index 4ff24bc..72b78a7 100644 --- a/docs/nomad_simulations.md +++ b/docs/nomad_simulations.md @@ -1,4 +1,4 @@ -# Part II: Working with the NOMAD-Simulations schema plugin +# Part 2 - Working with the NOMAD-Simulations schema plugin In NOMAD, all the simulation metadata is defined under the `Simulation` section. You can find its Python schema defined in the [`nomad-simulations`](https://github.com/nomad-coe/nomad-simulations/) repository. The [entry point](parser_plugins.md) for the schema is defined in [src/nomad_simulations/schema_packages/\_\_init\_\_.py](https://github.com/nomad-coe/nomad-simulations/blob/develop/src/nomad_simulations/schema_packages/__init__.py) module. This section will appear under the `data` section for each NOMAD [*entry*](https://nomad-lab.eu/prod/v1/staging/docs/reference/glossary.html#entry). There is also a [specialized documentation page](https://nomad-coe.github.io/nomad-simulations/) in the `nomad-simulations` repository. diff --git a/docs/parser_plugins.md b/docs/parser_plugins.md index 7cf1609..69389a9 100644 --- a/docs/parser_plugins.md +++ b/docs/parser_plugins.md @@ -1,4 +1,4 @@ -# Creating Parser Plugins from Scratch +# Part 3 - Creating Parser Plugins from Scratch One of NOMAD's most recognized features is drag-and-drop parsing. The NOMAD parsers, which automate the conversion of raw simulation files into the standardized NOMAD format, significantly offload the burden of data annotation from researchers, reducing their data management responsibilities while also improving the accessibility of their data. diff --git a/docs/schema_plugins.md b/docs/schema_plugins.md index f932845..a1c78fa 100644 --- a/docs/schema_plugins.md +++ b/docs/schema_plugins.md @@ -1,4 +1,4 @@ -# Extending NOMAD-Simulations to support custom methods and outputs +# Part 4 - Extending NOMAD-Simulations to support custom methods and outputs As you develop your parser, you may find that the `nomad-simulations` package does not include some relevant quantities for your particular use case. You can easily extend upon the schema by adding your own custom schema under the `schema_packages/` directory in your parser plugin. For this, you should utilize and build upon `nomad-simulations` for consistency and future compatibility or integration. Below (click to zoom) is a decision tree which illustrates the schema development process: