Merge branch 'main' into eos-and-elasticity-calculator-improvements

Signed-off-by: Elliott Liu <[email protected]>

.gitignore

@@ -25,6 +25,7 @@ setuptools*
 .*_cache
 # VS Code
 .vscode/*
+_site
 
 # Environments
 .env

.pre-commit-config.yaml

@@ -6,31 +6,27 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.0.291
+    rev: v0.1.3
     hooks:
       - id: ruff
         args: [--fix]
+      - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
       - id: check-yaml
         exclude: pymatgen/analysis/vesta_cutoffs.yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
 
-  - repo: https://github.com/psf/black
-    rev: 23.9.1
-    hooks:
-      - id: black-jupyter
-
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.5.1
+    rev: v1.6.1
     hooks:
       - id: mypy
 
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.2.5
+    rev: v2.2.6
     hooks:
       - id: codespell
         stages: [commit, commit-msg]

README.md

@@ -3,15 +3,14 @@
   MatCalc
 </h1>
 
-<h4 align="center">
-
 [![GitHub license](https://img.shields.io/github/license/materialsvirtuallab/matcalc)](https://github.com/materialsvirtuallab/matcalc/blob/main/LICENSE)
 [![Linting](https://github.com/materialsvirtuallab/matcalc/workflows/Linting/badge.svg)](https://github.com/materialsvirtuallab/matcalc/workflows/Linting/badge.svg)
 [![Testing](https://github.com/materialsvirtuallab/matcalc/workflows/Testing/badge.svg)](https://github.com/materialsvirtuallab/matcalc/workflows/Testing/badge.svg)
 [![codecov](https://codecov.io/gh/materialsvirtuallab/matcalc/branch/main/graph/badge.svg?token=OR7Z9WWRRC)](https://codecov.io/gh/materialsvirtuallab/matcalc)
 [![Requires Python 3.8+](https://img.shields.io/badge/Python-3.8+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)
 [![PyPI](https://img.shields.io/pypi/v/matcalc?logo=pypi&logoColor=white)](https://pypi.org/project/matcalc?logo=pypi&logoColor=white)
-</h4>
+
+[Documentation Link](https://materialsvirtuallab.github.io/matcalc/)
 
 ## Introduction
 

changes.md

@@ -1,3 +1,9 @@
+---
+layout: default
+title: Change Log
+nav_order: 2
+---
+
 # Change Log
 
 ## v0.0.2

docs/Gemfile

@@ -0,0 +1,35 @@
+source "https://rubygems.org"
+# Hello! This is where you manage which Jekyll version is used to run.
+# When you want to use a different version, change it below, save the
+# file and run `bundle install`. Run Jekyll with `bundle exec`, like so:
+#
+#     bundle exec jekyll serve
+#
+# This will help ensure the proper Jekyll version is running.
+# Happy Jekylling!
+# gem "jekyll", "~> 4.3.2"
+# This is the default theme for new Jekyll sites. You may change this to anything you like.
+gem "minima", "~> 2.5"
+# If you want to use GitHub Pages, remove the "gem "jekyll"" above and
+# uncomment the line below. To upgrade, run `bundle update github-pages`.
+gem "github-pages", group: :jekyll_plugins
+# If you have any plugins, put them here!
+group :jekyll_plugins do
+  gem "jekyll-feed", "~> 0.12"
+end
+
+# Windows and JRuby does not include zoneinfo files, so bundle the tzinfo-data gem
+# and associated library.
+platforms :mingw, :x64_mingw, :mswin, :jruby do
+  gem "tzinfo", ">= 1", "< 3"
+  gem "tzinfo-data"
+end
+
+# Performance-booster for watching directories on Windows
+gem "wdm", "~> 0.1.1", :platforms => [:mingw, :x64_mingw, :mswin]
+
+# Lock `http_parser.rb` gem to `v0.6.x` on JRuby builds since newer versions of the gem
+# do not have a Java counterpart.
+gem "http_parser.rb", "~> 0.6.0", :platforms => [:jruby]
+
+gem "webrick", "~> 1.8"

docs/Gemfile.lock

@@ -0,0 +1,266 @@
+GEM
+  remote: https://rubygems.org/
+  specs:
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+      concurrent-ruby (~> 1.0, >= 1.0.2)
+      i18n (>= 1.6, < 2)
+      minitest (>= 5.1)
+      tzinfo (~> 2.0)
+    addressable (2.8.4)
+      public_suffix (>= 2.0.2, < 6.0)
+    coffee-script (2.4.1)
+      coffee-script-source
+      execjs
+    coffee-script-source (1.11.1)
+    colorator (1.1.0)
+    commonmarker (0.23.10)
+    concurrent-ruby (1.2.2)
+    dnsruby (1.70.0)
+      simpleidn (~> 0.2.1)
+    em-websocket (0.5.3)
+      eventmachine (>= 0.12.9)
+      http_parser.rb (~> 0)
+    ethon (0.16.0)
+      ffi (>= 1.15.0)
+    eventmachine (1.2.7)
+    execjs (2.8.1)
+    faraday (2.7.10)
+      faraday-net_http (>= 2.0, < 3.1)
+      ruby2_keywords (>= 0.0.4)
+    faraday-net_http (3.0.2)
+    ffi (1.15.5)
+    forwardable-extended (2.6.0)
+    gemoji (3.0.1)
+    github-pages (228)
+      github-pages-health-check (= 1.17.9)
+      jekyll (= 3.9.3)
+      jekyll-avatar (= 0.7.0)
+      jekyll-coffeescript (= 1.1.1)
+      jekyll-commonmark-ghpages (= 0.4.0)
+      jekyll-default-layout (= 0.1.4)
+      jekyll-feed (= 0.15.1)
+      jekyll-gist (= 1.5.0)
+      jekyll-github-metadata (= 2.13.0)
+      jekyll-include-cache (= 0.2.1)
+      jekyll-mentions (= 1.6.0)
+      jekyll-optional-front-matter (= 0.3.2)
+      jekyll-paginate (= 1.1.0)
+      jekyll-readme-index (= 0.3.0)
+      jekyll-redirect-from (= 0.16.0)
+      jekyll-relative-links (= 0.6.1)
+      jekyll-remote-theme (= 0.4.3)
+      jekyll-sass-converter (= 1.5.2)
+      jekyll-seo-tag (= 2.8.0)
+      jekyll-sitemap (= 1.4.0)
+      jekyll-swiss (= 1.0.0)
+      jekyll-theme-architect (= 0.2.0)
+      jekyll-theme-cayman (= 0.2.0)
+      jekyll-theme-dinky (= 0.2.0)
+      jekyll-theme-hacker (= 0.2.0)
+      jekyll-theme-leap-day (= 0.2.0)
+      jekyll-theme-merlot (= 0.2.0)
+      jekyll-theme-midnight (= 0.2.0)
+      jekyll-theme-minimal (= 0.2.0)
+      jekyll-theme-modernist (= 0.2.0)
+      jekyll-theme-primer (= 0.6.0)
+      jekyll-theme-slate (= 0.2.0)
+      jekyll-theme-tactile (= 0.2.0)
+      jekyll-theme-time-machine (= 0.2.0)
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+      minima (= 2.5.1)
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+    github-pages-health-check (1.17.9)
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+    webrick (1.8.1)
+
+PLATFORMS
+  arm64-darwin-22
+
+DEPENDENCIES
+  github-pages
+  http_parser.rb (~> 0.6.0)
+  jekyll-feed (~> 0.12)
+  minima (~> 2.5)
+  tzinfo (>= 1, < 3)
+  tzinfo-data
+  wdm (~> 0.1.1)
+  webrick (~> 1.8)
+
+BUNDLED WITH
+   2.4.21