From 8cd6880e507e4fe2ccdb4cb843a8022014d155f2 Mon Sep 17 00:00:00 2001
From: pegerto-fernandez-ck <pegerto.fernandez@creditkarma.com>
Date: Tue, 21 Nov 2023 18:16:14 +0000
Subject: [PATCH 1/4] Add sasa mdakit to register

---
 mdakits/sasa/metadata.yaml | 53 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 53 insertions(+)
 create mode 100644 mdakits/sasa/metadata.yaml

diff --git a/mdakits/sasa/metadata.yaml b/mdakits/sasa/metadata.yaml
new file mode 100644
index 00000000..07519bcd
--- /dev/null
+++ b/mdakits/sasa/metadata.yaml
@@ -0,0 +1,53 @@
+project_name: mdakit_sasa
+
+## List(str): a link to the authors file (preferred) or a list of authors 
+authors:
+  - https://github.com/pegerto/mdakit_sasa/blob/main/AUTHORS.md
+
+maintainers:
+  - pegerto
+
+description:
+    This MDAKit allows enables the calculation of Solvant Accessible Surface Area ( SASA) with MDAnalysis.
+
+## List(str): a list of keywords which describe the mdakit
+keywords:
+  - Sasa
+  - FreeSasa
+  - ShrakeRupley
+  - LeeRichards
+
+license: GPL-2.0-or-later
+project_home: https://github.com/pegerto/mdakit_sasa/
+documentation_home: https://mdakit-sasa.readthedocs.io/
+
+documentation_type: UserGuide + API
+
+#------------------------------------------------------------
+# Optional entries
+#------------------------------------------------------------   
+install:
+  - pip install mdakit-sasa
+
+src_install:
+  - pip install git+https://github.com/pegerto/mdakit_sasa@main
+
+import_name: mdakit_sasa
+
+python_requires: ">=3.9"
+mdanalysis_requires: ">=2.0.0"
+run_tests:
+  - pytest --pyargs mdakit_sasa
+
+test_dependencies:
+  - mamba install pytest MDAnalysisTests
+
+project_org: pegerto
+development_status: Production/Stable
+
+
+publications:
+  - https://zenodo.org/doi/10.5281/zenodo.10182425
+
+community_home: https://github.com/pegerto/mdakit_sasa/
+changelog: https://github.com/pegerto/mdakit_sasa/blob/main/CHANGELOG.md

From a36d3fed1206fa903542b46706ec143160bbd551 Mon Sep 17 00:00:00 2001
From: Pegerto <pegerto@gmail.com>
Date: Sun, 24 Dec 2023 17:02:37 +0000
Subject: [PATCH 2/4] Update mdakits/sasa/metadata.yaml

Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
---
 mdakits/sasa/metadata.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/mdakits/sasa/metadata.yaml b/mdakits/sasa/metadata.yaml
index 07519bcd..ad84b0ff 100644
--- a/mdakits/sasa/metadata.yaml
+++ b/mdakits/sasa/metadata.yaml
@@ -12,8 +12,8 @@ description:
 
 ## List(str): a list of keywords which describe the mdakit
 keywords:
-  - Sasa
-  - FreeSasa
+  - SASA
+  - FreeSASA
   - ShrakeRupley
   - LeeRichards
 

From ab11c02e1b0a1648ded8903a3a87964013244721 Mon Sep 17 00:00:00 2001
From: pegerto-fernandez-ck <pegerto.fernandez@creditkarma.com>
Date: Sun, 24 Dec 2023 18:16:51 +0100
Subject: [PATCH 3/4] include FreeSASA in publications and desc

---
 mdakits/sasa/metadata.yaml | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/mdakits/sasa/metadata.yaml b/mdakits/sasa/metadata.yaml
index ad84b0ff..6f9f2d3e 100644
--- a/mdakits/sasa/metadata.yaml
+++ b/mdakits/sasa/metadata.yaml
@@ -1,6 +1,5 @@
 project_name: mdakit_sasa
 
-## List(str): a link to the authors file (preferred) or a list of authors 
 authors:
   - https://github.com/pegerto/mdakit_sasa/blob/main/AUTHORS.md
 
@@ -8,7 +7,7 @@ maintainers:
   - pegerto
 
 description:
-    This MDAKit allows enables the calculation of Solvant Accessible Surface Area ( SASA) with MDAnalysis.
+    This MDAKit allows for the computation of Solvent Accessible Surface Area (SASA) through MDAnalysis, leveraging the essential role of FreeSASA in performing the calculation..
 
 ## List(str): a list of keywords which describe the mdakit
 keywords:
@@ -45,9 +44,9 @@ test_dependencies:
 project_org: pegerto
 development_status: Production/Stable
 
-
 publications:
   - https://zenodo.org/doi/10.5281/zenodo.10182425
+  - https://f1000research.com/articles/5-189/v1
 
 community_home: https://github.com/pegerto/mdakit_sasa/
 changelog: https://github.com/pegerto/mdakit_sasa/blob/main/CHANGELOG.md

From 6d6149f4818239c3d1456664c486887fefff9c6e Mon Sep 17 00:00:00 2001
From: pegerto-fernandez-ck <pegerto.fernandez@creditkarma.com>
Date: Sun, 24 Dec 2023 18:18:51 +0100
Subject: [PATCH 4/4] include FreeSASA in publications and desc

---
 mdakits/sasa/metadata.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mdakits/sasa/metadata.yaml b/mdakits/sasa/metadata.yaml
index 6f9f2d3e..030177dc 100644
--- a/mdakits/sasa/metadata.yaml
+++ b/mdakits/sasa/metadata.yaml
@@ -7,7 +7,7 @@ maintainers:
   - pegerto
 
 description:
-    This MDAKit allows for the computation of Solvent Accessible Surface Area (SASA) through MDAnalysis, leveraging the essential role of FreeSASA in performing the calculation..
+    This MDAKit allows for the computation of Solvent Accessible Surface Area (SASA) through MDAnalysis, leveraging the essential role of FreeSASA in performing the calculation.
 
 ## List(str): a list of keywords which describe the mdakit
 keywords: