Boxylmer

.gitignore

@@ -0,0 +1,5 @@
+api_key.txt
+boxylmer/tests/__pycache__/*
+boxylmer/tests/test_output/*
+boxylmer/MaterialPropertyPredictor/__pycache__/*
+

Flowchart-Designer.md

@@ -35,4 +35,10 @@ We leave exact timing to the candidate. Must fit Within 5 days total.
 
 # Examples
 
-To view examples or discuss this task more in details, please [contact us](README.md).
+We recommend reviewing the following:
+
+- Introduction to Flowcharts: https://www.geeksforgeeks.org/an-introduction-to-flowcharts/
+- An example convergence workflow: https://docs.mat3ra.com/models/auxiliary-concepts/reciprocal-space/convergence/
+- ReactFlow library examples: https://reactflow.dev/docs/examples/overview/ and https://pro.reactflow.dev/pro-examples
+
+To discuss this task more in details, please [contact us](README.md).

Materials-Designer.md

@@ -4,9 +4,9 @@
 
 # Overview
 
-Create a skeleton IDE (integrated development environment) for materials design. Close to Adobe Dreamweaver (or any other IDE) - when you can change html-markup and simultaneously see the result in another tab. We edit material in XYZ format and view result in 3D.
+Create a skeleton IDE (integrated development environment) for materials design, where one can change text and simultaneously see the visual result in another tab. We edit material in XYZ format and view result in 3D.
 
-Front-end developers: use Meteor and React.js and minimalistic UX/UI.
+Front-end developers: use React.js and minimalistic UX/UI.
 
 Pure UI/UX designers: create high fidelity mockups. 
 

README.md

@@ -18,7 +18,7 @@ Each file represents an assignment similar to what one would get when hired.
 | Front-End / UX | [Materials Designer](Materials-Designer.md)  | ReactJS / UX Design, ThreeJS   |
 | Front-End / UX | [Flowchart Designer](Flowchart-Designer.md)  | ReactJS / UX Design, DAG       |
 | Back-End / Ops | [Parallel Uploader](Parallel-File-Uploader.md)   | Python, OOD, Threading, Objectstore |
-| CI/CD, DevOps  | [End-to-End Tests](End-To-End-Tests.md)    | BDD tests, CI/CD workflows, Cypress |
+| CI/CD, DevOps  | [End-to-End Tests](End-to-End-Tests.md)    | BDD tests, CI/CD workflows, Cypress |
 | HPC, Cloud Inf | [Cloud HPC Bench.](Cloud-Infrastructure.md)    | HPC Cluster, Linpack, Benchmarks |
 | HPC, Containers| [Containerized HPC](Containerization-HPC.md)    | HPC Cluster, Containers, Benchmarks |
 

boxylmer/ML-Band-Gaps.md

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+# ML Band Gaps (Materials)
+
+> Ideal candidate: skilled ML data scientist with solid knowledge of materials science.
+
+# Overview
+
+The aim of this task is to create a python package that implements automatic prediction of electronic band gaps for a set of materials based on training data.
+
+# User story
+
+As a user of this software I can predict the value of an electronic band gap after passing training data and structural information about the target material.
+
+# Requirements
+
+- suggest the bandgap values for a set of materials designated by their crystallographic and stoichiometric properties
+- the code shall be written in a way that can facilitate easy addition of other characteristics extracted from simulations (forces, pressures, phonon frequencies etc)
+
+# Expectations
+
+- the code shall be able to suggest realistic values for slightly modified geometry sets - eg. trained on Si and Ge it should suggest the value of bandgap for Si49Ge51 to be between those of Si and Ge
+- modular and object-oriented implementation
+- commit early and often - at least once per 24 hours
+
+# Timeline
+
+We leave exact timing to the candidate. Must fit Within 5 days total.
+
+# Notes
+
+- use a designated github repository for version control
+- suggested source of training data: materialsproject.org