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2 changes: 1 addition & 1 deletion .github/workflows/mkdocs-deploy.yml
Original file line number Diff line number Diff line change
Expand Up @@ -25,4 +25,4 @@ jobs:

- name: Build and Deploy
run: |
mkdocs gh-deploy --config-file ../nomad-schema-plugin-simulation-data/mkdocs.yml --force --remote-branch gh-pages
mkdocs gh-deploy --config-file ../nomad-simulations/mkdocs.yml --force --remote-branch gh-pages
2 changes: 1 addition & 1 deletion .github/workflows/publish.yml
Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ jobs:
# runs-on: ubuntu-latest
# environment:
# name: pypi
# url: https://pypi.org/p/nomad-schema-plugin-example
# url: https://pypi.org/p/nomad-simulations
# permissions:
# id-token: write # IMPORTANT: mandatory for trusted publishing
#
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8 changes: 4 additions & 4 deletions README.md
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
![](https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/actions/workflows/actions.yml/badge.svg)
![](https://coveralls.io/repos/github/nomad-coe/nomad-schema-plugin-simulation-data/badge.svg?branch=develop)
![](https://github.com/nomad-coe/nomad-simulations/actions/workflows/actions.yml/badge.svg)
![](https://coveralls.io/repos/github/nomad-coe/nomad-simulations/badge.svg?branch=develop)
[![NOMAD](https://img.shields.io/badge/Open%20NOMAD-lightgray?logo=data:image/svg+xml;base64,PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0idXRmLTgiPz4KPCEtLSBHZW5lcmF0b3I6IEFkb2JlIElsbHVzdHJhdG9yIDI3LjUuMCwgU1ZHIEV4cG9ydCBQbHVnLUluIC4gU1ZHIFZlcnNpb246IDYuMDAgQnVpbGQgMCkgIC0tPgo8c3ZnIHZlcnNpb249IjEuMSIgaWQ9IkxheWVyXzEiIHhtbG5zPSJodHRwOi8vd3d3LnczLm9yZy8yMDAwL3N2ZyIgeG1sbnM6eGxpbms9Imh0dHA6Ly93d3cudzMub3JnLzE5OTkveGxpbmsiIHg9IjBweCIgeT0iMHB4IgoJIHZpZXdCb3g9IjAgMCAxNTAwIDE1MDAiIHN0eWxlPSJlbmFibGUtYmFja2dyb3VuZDpuZXcgMCAwIDE1MDAgMTUwMDsiIHhtbDpzcGFjZT0icHJlc2VydmUiPgo8c3R5bGUgdHlwZT0idGV4dC9jc3MiPgoJLnN0MHtmaWxsOiMxOTJFODY7c3Ryb2tlOiMxOTJFODY7c3Ryb2tlLXdpZHRoOjE0MS4zMjI3O3N0cm9rZS1taXRlcmxpbWl0OjEwO30KCS5zdDF7ZmlsbDojMkE0Q0RGO3N0cm9rZTojMkE0Q0RGO3N0cm9rZS13aWR0aDoxNDEuMzIyNztzdHJva2UtbWl0ZXJsaW1pdDoxMDt9Cjwvc3R5bGU+CjxwYXRoIGNsYXNzPSJzdDAiIGQ9Ik0xMTM2LjQsNjM2LjVjMTUwLjgsMCwyNzMuMS0xMjEuOSwyNzMuMS0yNzIuMlMxMjg3LjIsOTIuMSwxMTM2LjQsOTIuMWMtMTUwLjgsMC0yNzMuMSwxMjEuOS0yNzMuMSwyNzIuMgoJUzk4NS42LDYzNi41LDExMzYuNCw2MzYuNXoiLz4KPHBhdGggY2xhc3M9InN0MSIgZD0iTTEzMjksOTQ2Yy0xMDYuNC0xMDYtMjc4LjgtMTA2LTM4Ni4xLDBjLTk5LjYsOTkuMy0yNTguNywxMDYtMzY1LjEsMTguMWMtNi43LTcuNi0xMy40LTE2LjItMjEuMS0yMy45CgljLTEwNi40LTEwNi0xMDYuNC0yNzgsMC0zODQuOWMxMDYuNC0xMDYsMTA2LjQtMjc4LDAtMzg0LjlzLTI3OC44LTEwNi0zODYuMSwwYy0xMDcuMywxMDYtMTA2LjQsMjc4LDAsMzg0LjkKCWMxMDYuNCwxMDYsMTA2LjQsMjc4LDAsMzg0LjljLTYzLjIsNjMtODkuMSwxNTAtNzYuNywyMzIuMWM3LjcsNTcuMywzMy41LDExMy43LDc3LjYsMTU3LjZjMTA2LjQsMTA2LDI3OC44LDEwNiwzODYuMSwwCgljMTA2LjQtMTA2LDI3OC44LTEwNiwzODYuMSwwYzEwNi40LDEwNiwyNzguOCwxMDYsMzg2LjEsMEMxNDM1LjQsMTIyNCwxNDM1LjQsMTA1MiwxMzI5LDk0NnoiLz4KPC9zdmc+Cg==)](https://nomad-lab.eu/prod/v1/staging/gui/)

# NOMAD's Simulations Schema Plugin
Expand All @@ -15,8 +15,8 @@ This is a plugin for [NOMAD](https://nomad-lab.eu) which contains the base secti
Clone the project and in the workspace folder, create a virtual environment (note this project uses Python 3.9):

```sh
git clone https://github.com/nomad-coe/nomad-schema-plugin-simulation-data.git
cd nomad-schema-plugin-simulation-data
git clone https://github.com/nomad-coe/nomad-simulations.git
cd nomad-simulations
python3.9 -m venv .pyenv
. .pyenv/bin/activate
```
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4 changes: 2 additions & 2 deletions docs/contact.md
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,6 @@ You can reach us by different channels. You can send as directly an email to the

Alternatively, you can also:

- Open an [**issue**](https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/issues) in the [Github project](https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/), and tag any of us.
- Open an [**issue**](https://github.com/nomad-coe/nomad-simulations/issues) in the [Github project](https://github.com/nomad-coe/nomad-simulations/), and tag any of us.
- Join the [Discord channel](https://discord.gg/Gyzx3ukUw8) and ask us there directly.
- If you are included as a contributor in the Github project, you can open new [**discussions**](https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/discussions) regarding a new data schema or modelling you want to see covered.
- If you are included as a contributor in the Github project, you can open new [**discussions**](https://github.com/nomad-coe/nomad-simulations/discussions) regarding a new data schema or modelling you want to see covered.
2 changes: 1 addition & 1 deletion docs/general.md
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Expand Up @@ -3,7 +3,7 @@
<!--
Improve these paragraphs once `Program` and `BaseSimulation` are integrated in `basesections.py`
--->
In NOMAD, all the simulation metadata is defined in the `Simulation` section. You can find its Python schema definition in [src/nomad_simulations/general.py](https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/blob/develop/src/nomad_simulations/general.py). This section will appear under the `data` section for the [*archive*](https://nomad-lab.eu/prod/v1/staging/docs/reference/glossary.html#archive) metadata structure of each [*entry*](https://nomad-lab.eu/prod/v1/staging/docs/reference/glossary.html#entry).
In NOMAD, all the simulation metadata is defined in the `Simulation` section. You can find its Python schema definition in [src/nomad_simulations/general.py](https://github.com/nomad-coe/nomad-simulations/blob/develop/src/nomad_simulations/general.py). This section will appear under the `data` section for the [*archive*](https://nomad-lab.eu/prod/v1/staging/docs/reference/glossary.html#archive) metadata structure of each [*entry*](https://nomad-lab.eu/prod/v1/staging/docs/reference/glossary.html#entry).

The `Simulation` section inherits from a _base section_ `BaseSimulation`. In NOMAD, a set of [base sections](https://nomad-lab.eu/prod/v1/staging/docs/howto/customization/base_sections.html) derived from the [Basic Formal Ontology (BFO)](https://basic-formal-ontology.org/) are defined. We used them to define `BaseSimulation` as an [`Activity`](http://purl.obolibrary.org/obo/BFO_0000015). The UML diagram is:

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2 changes: 1 addition & 1 deletion mkdocs.yml
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@ site_name: "Documentation: Schema for Simulation Data"
site_description: |
Documentation for the schema of Simulation data.
site_author: FAIRmat consortium
repo_url: https://github.com/nomad-coe/nomad-schema-plugin-simulation-data
repo_url: https://github.com/nomad-coe/nomad-simulations
nav:
- Home: index.md
- Simulation schema:
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8 changes: 4 additions & 4 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ requires = [
build-backend = "setuptools.build_meta"

[project]
name = 'nomad-schema-plugin-simulation-data'
name = 'nomad-simulations'
dynamic = ["version"]
description = 'A NOMAD plugin for FAIR schemas for simulation data.'
readme = "README.md"
Expand All @@ -24,9 +24,9 @@ dependencies = [
]

[project.urls]
"Homepage" = "https://github.com/nomad-coe/nomad-schema-plugin-simulation-data"
"Bug Tracker" = "https://github.com/nomad-coe/nomad-schema-plugin-simulation-data/issues"
"Documentation" = "https://nomad-coe.github.io/nomad-schema-plugin-simulation-data/"
"Homepage" = "https://github.com/nomad-coe/nomad-simulations"
"Bug Tracker" = "https://github.com/nomad-coe/nomad-simulations/issues"
"Documentation" = "https://nomad-coe.github.io/nomad-simulations/"

[project.optional-dependencies]
dev = [
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