From 6c1d5e25528c547d95a6c616d237c71af8af285a Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 08:44:05 -0800 Subject: [PATCH 1/6] Update ChangeLog --- docs/source/changelog.rst | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index c4c05d2..0aff839 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -2,6 +2,23 @@ Changelog ********* +3.5.1 (2023-12-31) +================== + +Changes +------- + +* Add more static typing and associated tests (`#177 `_ and `#172 `_) + +* Refactor deprecated ``pkg_resources`` usage (`#176 `_) + +* Increase number of valence electrons for ligand atoms (`#169 `_ and `#170 _`) + +Fixes +----- + +* Fix topping up from all conformations, not just first (`#167 `_) + 3.5.0 (2023-02-13) ================== From edd118d716d3ecdd436cf4f90ddac099799fbd6f Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 08:49:00 -0800 Subject: [PATCH 2/6] Add readthedocs config file. --- .readthedocs.yaml | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 .readthedocs.yaml diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 0000000..6dffd85 --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,35 @@ +# Read the Docs configuration file for Sphinx projects +# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details + +# Required +version: 2 + +# Set the OS, Python version and other tools you might need +build: + os: ubuntu-22.04 + tools: + python: "3.12" + # You can also specify other tool versions: + # nodejs: "20" + # rust: "1.70" + # golang: "1.20" + +# Build documentation in the "docs/" directory with Sphinx +sphinx: + configuration: docs/source/conf.py + # You can configure Sphinx to use a different builder, for instance use the dirhtml builder for simpler URLs + # builder: "dirhtml" + # Fail on all warnings to avoid broken references + # fail_on_warning: true + +# Optionally build your docs in additional formats such as PDF and ePub +# formats: +# - pdf +# - epub + +# Optional but recommended, declare the Python requirements required +# to build your documentation +# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html +# python: +# install: +# - requirements: docs/requirements.txt \ No newline at end of file From fd17693ed8927e5963099e0110b62a1c2161e7f9 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 08:52:33 -0800 Subject: [PATCH 3/6] Add Sphinx requirements.txt --- docs/requirements.txt | 4 ++++ 1 file changed, 4 insertions(+) create mode 100644 docs/requirements.txt diff --git a/docs/requirements.txt b/docs/requirements.txt new file mode 100644 index 0000000..dc8f641 --- /dev/null +++ b/docs/requirements.txt @@ -0,0 +1,4 @@ +# Defining the exact version will make sure things don't break +sphinx +sphinx_rtd_theme +readthedocs-sphinx-search \ No newline at end of file From 0035cad1d1beed78d36be2a71b05282f29eccef1 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 08:57:02 -0800 Subject: [PATCH 4/6] Pinning doc version numbers. --- .readthedocs.yaml | 6 +++--- docs/requirements.txt | 7 +++---- 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 6dffd85..e952a46 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -30,6 +30,6 @@ sphinx: # Optional but recommended, declare the Python requirements required # to build your documentation # See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html -# python: -# install: -# - requirements: docs/requirements.txt \ No newline at end of file +python: + install: + - requirements: docs/requirements.txt diff --git a/docs/requirements.txt b/docs/requirements.txt index dc8f641..070f09d 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,4 +1,3 @@ -# Defining the exact version will make sure things don't break -sphinx -sphinx_rtd_theme -readthedocs-sphinx-search \ No newline at end of file +sphinx==5.3.0 +sphinx_rtd_theme==1.1.1 +readthedocs-sphinx-search==0.1.1 \ No newline at end of file From 01152d7db8ff1f1226a890ced407bb6ffb8a55e1 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 08:59:26 -0800 Subject: [PATCH 5/6] Add sphinx_sitemap requirement. --- docs/requirements.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/requirements.txt b/docs/requirements.txt index 070f09d..7a9eb61 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,3 +1,4 @@ sphinx==5.3.0 sphinx_rtd_theme==1.1.1 +sphinx_sitemap==2.5.1 readthedocs-sphinx-search==0.1.1 \ No newline at end of file From c9f3fc6e689d0ed53ae94c6183332c9f14ccc9a0 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Sun, 31 Dec 2023 17:19:05 -0800 Subject: [PATCH 6/6] Fix typo in RST file. --- docs/source/changelog.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index 0aff839..ef8b873 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -12,7 +12,7 @@ Changes * Refactor deprecated ``pkg_resources`` usage (`#176 `_) -* Increase number of valence electrons for ligand atoms (`#169 `_ and `#170 _`) +* Increase number of valence electrons for ligand atoms (`#169 `_ and `#170 `_) Fixes -----