add more info on jobflow-remote (#1154)

* fix gruneisen tutorial

* run precommit

* append name

* fix linting

* fix mdanalysis version

* fix mdanalysis version

* add jobflow-remote info

* update fix_doc

* update fix_doc

* update fix_doc

Author: JaGeo

README.md

@@ -13,7 +13,7 @@ Atomate2 is a free, open-source software for performing complex materials scienc
 workflows using simple Python functions. Features of atomate2 include
 
 - It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and
-  [FireWorks].
+  [jobflow-remote] or [FireWorks].
 - A library of "standard" workflows to compute a wide variety of desired materials
   properties.
 - The ability scale from a single material, to 100 materials, or 100,000 materials.
@@ -81,8 +81,8 @@ See the [installation] steps for details how to set all of this up.
 
 In this example, we execute the workflow immediately. In many cases, you might want
 to perform calculations on several materials simultaneously. To achieve this, all
-atomate2 workflows can be run using the [FireWorks] software. See the
-[documentation][atomate2_fireworks] for more details.
+atomate2 workflows can be run using the [jobflow-remote] or [FireWorks] software. See the
+[jobflow-remote-specific documentation][atomate2-jobflow-remote] or [fireworks-specific documentation][atomate2_fireworks] for more details.
 
 ## Installation
 
@@ -141,6 +141,7 @@ A journal submission of `atomate2` is undergoing peer review. In the meantime, p
 [pymatgen]: https://pymatgen.org
 [fireworks]: https://materialsproject.github.io/fireworks/
 [jobflow]: https://materialsproject.github.io/jobflow/
+[jobflow-remote]: https://github.com/Matgenix/jobflow-remote
 [custodian]: https://materialsproject.github.io/custodian/
 [VASP]: https://www.vasp.at
 [AMSET]: https://hackingmaterials.lbl.gov/amset/
@@ -154,6 +155,7 @@ A journal submission of `atomate2` is undergoing peer review. In the meantime, p
 [running-workflows]: https://materialsproject.github.io/atomate2/user/running-workflows.html
 [key-concepts]: https://materialsproject.github.io/atomate2/user/key_concepts_overview.html#key-concepts-in-atomate2-job-flow-makers-inputset-taskdocument-and-builder
 [atomate2_fireworks]: https://materialsproject.github.io/atomate2/user/fireworks.html
+[atomate2-jobflow-remote]: https://materialsproject.github.io/atomate2/user/jobflow-remote.html
 [vasp_workflows]: https://materialsproject.github.io/atomate2/user/codes/vasp.html
 [RelaxBandStructure]: https://materialsproject.github.io/atomate2/user/codes/vasp.html#relax-and-band-structure
 [Lobster]: http://www.cohp.de

docs/user/install.md

@@ -6,13 +6,14 @@
 
 This guide will get you up and running in an environment for running high-throughput
 workflows with atomate2. atomate2 is built on the `pymatgen`, `custodian`, `jobflow`, and
-`FireWorks` libraries. Briefly:
+[`jobflow-remote`] or `FireWorks` libraries. Briefly:
 
 - [`pymatgen`] is used to create input files and analyze the output of materials science codes.
 - [`custodian`] runs your simulation code (e.g., VASP) and performs error checking/handling
   and checkpointing.
 - [`jobflow`] is used to design computational workflows.
-- [`FireWorks`] (optional) is used to manage and execute workflows on HPC machines.
+- [`jobflow-remote`] (optional, option 1) is used to manage and execute workflows on HPC machines.
+- [`FireWorks`] (optional, option 2) is used to manage and execute workflows on HPC machines.
 
 Running and writing your own workflows are covered in later tutorials. For now, these
 topics will be covered in enough depth to get you set up and to help you know where to
@@ -24,6 +25,7 @@ currently in atomate2 pertains to VASP.
 [`pymatgen`]: http://pymatgen.org
 [`custodian`]: https://materialsproject.github.io/custodian
 [`fireworks`]: https://materialsproject.github.io/fireworks
+[`jobflow-remote`]: https://matgenix.github.io/jobflow-remote/
 [`jobflow`]: https://materialsproject.github.io/jobflow
 
 ### Objectives
@@ -482,7 +484,7 @@ See the following pages for more information on the topics we covered here:
   [](running_workflows) tutorial (suggested next step).
 - To learn more about `TaskDocument` and how `atomate2` organizes output data, review
   the [Introduction to task documents, schemas, and emmet](docs_schemas_emmet.md) tutorial.
-- To see how to manage and execute many workflows at once, try the
+- To see how to manage and execute many workflows at once, try the [](jobflow-remote) or
   [](atomate2_fireWorks) tutorial.
 
 ## Troubleshooting and FAQ

docs/user/jobflow-remote.md

@@ -0,0 +1,45 @@
+(atomate2_jobflow-remote)=
+# Using atomate2 with jobflow-remote
+
+Please see [jobflow-remote][jobflow-remote] for how to install the software.
+Jobflow-remote allows you to easily submit and manage thousands of jobs at once and has several submission
+options including remote submission.
+
+Once you have constructed your atomate2 workflow, you can easily submit it with jobflow-remote:
+
+```py
+from atomate2.vasp.flows.core import RelaxBandStructureMaker
+from atomate2.vasp.powerups import add_metadata_to_flow
+from jobflow_remote import submit_flow
+from pymatgen.core import Structure
+
+resources = {"nodes": 1, "partition": "micro", "time": "00:55:00", "ntasks": 48}
+
+# construct a rock salt MgO structure
+mgo_structure = Structure(
+    lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
+    species=["Mg", "O"],
+    coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
+)
+
+# make a band structure flow to optimise the structure and obtain the band structure
+bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure)
+
+# (Optional) add metadata to the flow task document.
+# Could be useful to filter specific results from the database.
+# For e.g., adding material project ID for the compound, use following lines
+bandstructure_flow = add_metadata_to_flow(
+    flow=bandstructure_flow,
+    additional_fields={"mp_id": "mp-190"},
+)
+
+submit_flow(
+    bandstructure_flow, worker="my_worker", resources=resources, project="my_project"
+)
+```
+
+
+
+
+
+[jobflow-remote]: https://materialsproject.github.io/fireworks/