Move to conda based RTD builds

.readthedocs.yaml

@@ -2,21 +2,22 @@
 # Read the Docs configuration file
 # See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
 
-# Required
 version: 2
 
-# Set the version of Python and other tools you might need
+# Configuration file for build in doc/ subdirectory
+sphinx:
+  configuration: doc/conf.py
+
+# Specify mambaforge such that we can install dependencies via mamba package manager
 build:
   os: ubuntu-22.04
   tools:
-    python: "3.11"
-
-# Build documentation in the docs/ directory with Sphinx
-sphinx:
-  configuration: doc/conf.py
+    python: "mambaforge-22.9"
+  jobs:
+    install:
+      - tar --exclude=./python -cvf ./python/s-dftd3.tar . && mkdir -p ./python/subprojects/s-dftd3 && tar xvf ./python/s-dftd3.tar -C ./python/subprojects/s-dftd3
+      - pip install ./python
 
-# We recommend specifying your dependencies to enable reproducible builds:
-# https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
-python:
-  install:
-  - requirements: doc/requirements.txt
+# Get dependencies for docs, package and build from conda-forge
+conda:
+  environment: doc/environment.yml

config/meson.build

@@ -17,13 +17,29 @@
 os = host_machine.system()
 fc = meson.get_compiler('fortran')
 fc_id = fc.get_id()
+cc = fc
+if has_cc
+  cc = meson.get_compiler('c')
+endif
 
 if fc_id == 'gcc'
   add_project_arguments(
     '-ffree-line-length-none',
     '-fbacktrace',
     language: 'fortran',
   )
+  if os == 'linux'
+    lib_deps += cc.find_library('gfortran')
+    quadmath_dep = cc.find_library('quadmath', required: false)
+    if quadmath_dep.found()
+        lib_deps += quadmath_dep
+    endif
+    mvec_dep = cc.find_library('mvec', required: false)
+    if mvec_dep.found()
+        lib_deps += mvec_dep
+    endif
+    lib_deps += cc.find_library('m')
+  endif
 elif fc_id == 'intel'
   add_project_arguments(
     '-traceback',

doc/conf.py

@@ -41,7 +41,6 @@
 html_static_path = ["_static"]
 templates_path = ["_templates"]
 locale_dirs = ["locales"]
-autodoc_mock_imports = ["dftd3.library"]
 bibtex_bibfiles = ["_static/references.bib"]
 
 master_doc = "index"

doc/environment.yml

@@ -0,0 +1,29 @@
+name: dftd3-docs
+channels:
+  - conda-forge
+  - nodefaults
+dependencies:
+  # documentation dependencies
+  - breathe
+  - myst-nb
+  - sphinx-book-theme
+  - sphinx-copybutton
+  - sphinx-design
+  - sphinxcontrib-bibtex
+  # package dependencies
+  - ase
+  - cffi
+  - numpy
+  - qcelemental
+  - pyscf
+  # extra dependencies for notebooks
+  - ipython
+  # build dependencies
+  - c-compiler
+  - fortran-compiler
+  - meson !=1.8.0
+  - ninja
+  - pkg-config
+  - pip
+  - toml-f-devel
+  - mctc-lib-devel