From b2c40cf77828cb67d7afcb5be324fc330fa2074c Mon Sep 17 00:00:00 2001
From: musasizivictoria <141638023+musasizivictoria@users.noreply.github.com>
Date: Thu, 17 Oct 2024 14:54:49 +0300
Subject: [PATCH 1/2] Add positive unit test for is_input_header in
 CompoundIdentifier (#1320)

* Add positive test for is_input_header in CompoundIdentifier

* refactor

* refactor

* proper error reporting

---------

Co-authored-by: Dhanshree Arora <DhanshreeA@users.noreply.github.com>
---
 test/test_compound_identifier.py | 11 +++++++++++
 1 file changed, 11 insertions(+)
 create mode 100644 test/test_compound_identifier.py

diff --git a/test/test_compound_identifier.py b/test/test_compound_identifier.py
new file mode 100644
index 000000000..4eebad4ce
--- /dev/null
+++ b/test/test_compound_identifier.py
@@ -0,0 +1,11 @@
+import pytest
+from ersilia.utils.identifiers.compound import CompoundIdentifier
+
+@pytest.fixture
+def compound_identifier():
+    return CompoundIdentifier()
+
+@pytest.mark.parametrize("header", ["smiles", "input", "SMILES", "INPUT"])
+def test_is_input_header_positive(compound_identifier, header):
+    """Test that valid input headers return True."""
+    assert compound_identifier.is_input_header(header) is True

From be2a3f654a710e96bca06c9b1c1ad2dbd01d4bce Mon Sep 17 00:00:00 2001
From: Olawumi Salaam <olawumisalaam@gmail.com>
Date: Thu, 17 Oct 2024 12:59:47 +0100
Subject: [PATCH 2/2] Update release date (#1322)

* Update release date field in CITATION.cff

* update release date in the CITATION.cff

* Update publish.yaml for readability

---------

Co-authored-by: Dhanshree Arora <DhanshreeA@users.noreply.github.com>
---
 .github/workflows/publish.yaml | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/publish.yaml b/.github/workflows/publish.yaml
index 1faf4e3f5..ba8226894 100644
--- a/.github/workflows/publish.yaml
+++ b/.github/workflows/publish.yaml
@@ -39,19 +39,26 @@ jobs:
           git tag -a "v${{ steps.version.outputs.VERSION }}" -m "v${{ steps.version.outputs.VERSION }}"
           # Tagging happens implicitly; no need to push explicitly
           
-      - name: Update version in CITATION.cff
+      - name: Update version and release date in CITATION.cff
         id: update-citation
         env:
           VERSION: ${{ steps.version.outputs.VERSION }}
-        run: |
+          RELEASE_DATE: ${{ github.run_started_at }}   # This captures the timestamp when the workflow run was triggered/started
+
+        run: |  
           pip install PyYAML
           python -c "
           import os
           import yaml
+          
+          release_date = os.environ['RELEASE_DATE'].split('T')[0] 
+          
           with open('CITATION.cff', 'r') as file:
-              content = file.read()
-          citation = yaml.safe_load(content)
+              citation = yaml.safe_load(file)
+          
           citation['version'] = os.environ['VERSION']
+          citation['date-released'] = release_date
+          
           with open('CITATION.cff', 'w') as file:
               yaml.dump(citation, file, default_flow_style=False, sort_keys=False)
           "
@@ -72,7 +79,7 @@ jobs:
         with:
           author_name: "ersilia-bot"
           author_email: "ersilia-bot@users.noreply.github.com"
-          message: "update version [skip ci]"
+          message: "update version and release date [skip ci]"
           repository: "ersilia-os/${{ github.event.repository.name }}"
           github_token: ${{ secrets.GITHUB_TOKEN }}
           amend: true