merge main

Merge commit '30a1eff5ce87810af80c746f65520f177fe4beed'

#Conflicts:
#	.Rbuildignore
#	.gitignore
#	NEWS.md

.Rbuildignore

@@ -8,3 +8,6 @@ README.Rmd
 ^CODE_OF_CONDUCT\.md$
 ^codecov\.yml$
 ^notes/*$
+^_pkgdown\.yml$
+^docs$
+^pkgdown$

.github/workflows/pkgdown.yaml

@@ -0,0 +1,48 @@
+# Workflow derived from https://github.com/r-lib/actions/tree/v2/examples
+# Need help debugging build failures? Start at https://github.com/r-lib/actions#where-to-find-help
+on:
+  push:
+    branches: [main, master]
+  pull_request:
+    branches: [main, master]
+  release:
+    types: [published]
+  workflow_dispatch:
+
+name: pkgdown
+
+jobs:
+  pkgdown:
+    runs-on: ubuntu-latest
+    # Only restrict concurrency for non-PR jobs
+    concurrency:
+      group: pkgdown-${{ github.event_name != 'pull_request' || github.run_id }}
+    env:
+      GITHUB_PAT: ${{ secrets.GITHUB_TOKEN }}
+    permissions:
+      contents: write
+    steps:
+      - uses: actions/checkout@v3
+
+      - uses: r-lib/actions/setup-pandoc@v2
+
+      - uses: r-lib/actions/setup-r@v2
+        with:
+          use-public-rspm: true
+
+      - uses: r-lib/actions/setup-r-dependencies@v2
+        with:
+          extra-packages: any::pkgdown, local::.
+          needs: website
+
+      - name: Build site
+        run: pkgdown::build_site_github_pages(new_process = FALSE, install = FALSE)
+        shell: Rscript {0}
+
+      - name: Deploy to GitHub pages 🚀
+        if: github.event_name != 'pull_request'
+        uses: JamesIves/github-pages-deploy-action@v4.4.1
+        with:
+          clean: false
+          branch: gh-pages
+          folder: docs

.gitignore

@@ -8,3 +8,4 @@ inst/doc
 /doc/
 /Meta/
 /notes/
+docs

DESCRIPTION

@@ -31,3 +31,4 @@ Encoding: UTF-8
 LazyData: true
 Roxygen: list(markdown = TRUE)
 RoxygenNote: 7.2.3
+URL: https://meredith-lab.github.io/volcalc/

NEWS.md

@@ -6,6 +6,7 @@
 * Moved SIMPOL.1 calculations out of `calc_vol()` and into to their own function, `simpol1()`, to pave the way for future expansions using other methods.  The "manual" workflow is now .mol file |> `ChemmineR::read.SDFset()` |> `get_fx_groups()` |> `simpol1()`
 * The output of `calc_vol()` (and `simpol1()`) now contains a column called `log10_P` instead of `log_Sum`, equivalent to `log_Sum` + the coefficient for b_0(T)
 * Output of `calc_vol()` now contains a column with the inputs, named whatever is supplied to `from` (eg. a column called `mol_path` containing paths to mol files)
+* Added pkgdown website
 
 # volcalc 1.0.2
 

_pkgdown.yml

@@ -0,0 +1,4 @@
+url: https://meredith-lab.github.io/volcalc/
+template:
+  bootstrap: 5
+