diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..d50f54e --- /dev/null +++ b/Makefile @@ -0,0 +1,20 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line, and also +# from the environment for the first two. +SPHINXOPTS ?= +SPHINXBUILD ?= sphinx-build +SOURCEDIR = content +BUILDDIR = _build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/PCMSolvent.ipynb b/content/PCMSolvent.ipynb similarity index 100% rename from PCMSolvent.ipynb rename to content/PCMSolvent.ipynb diff --git a/beryllium_atom.ipynb b/content/beryllium_atom.ipynb similarity index 100% rename from beryllium_atom.ipynb rename to content/beryllium_atom.ipynb diff --git a/harmonic_oscillator_evolution.ipynb b/content/harmonic_oscillator_evolution.ipynb similarity index 100% rename from harmonic_oscillator_evolution.ipynb rename to content/harmonic_oscillator_evolution.ipynb diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..752f872 --- /dev/null +++ b/environment.yml @@ -0,0 +1,23 @@ +name: mw-coven +channels: + - conda-forge +dependencies: + - mrcpp + - mrchem + - vampyr + - pytest + - scipy + - numpy + - matplotlib + - jupyterlab + - jupytext + - altair + - plotly + - pandas + - python=3.8 + - openbabel + - pip + - markdown-it-py + - linkify-it-py + - mdit-py-plugins + - py3dmol diff --git a/make.bat b/make.bat new file mode 100644 index 0000000..922152e --- /dev/null +++ b/make.bat @@ -0,0 +1,35 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=. +set BUILDDIR=_build + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% + +:end +popd diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..84d1283 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,11 @@ +myst-nb +sphinx +sphinx-book-theme +sphinx-lesson +sphinx-thebe +sphinxcontrib-bibtex +matplotlib +ipympl +ipywidgets +py3Dmol +jupytext