Pymbar duecredit (#753)

* Add pymbar duecredit sections * Add rever entry --------- Co-authored-by: Mike Henry <[email protected]>
OpenFreeEnergy · Jul 29, 2024 · ba4d892 · ba4d892
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diff --git a/news/pymbar_duecredit.rst b/news/pymbar_duecredit.rst
@@ -0,0 +1,24 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* Add duecredit citations for pymbar when calling
+  `openfe.protocols.openmm_utils.multistate_analysis`.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>
diff --git a/openfe/protocols/openmm_utils/multistate_analysis.py b/openfe/protocols/openmm_utils/multistate_analysis.py
@@ -13,6 +13,37 @@
 from pymbar.utils import ParameterError
 from openfe.analysis import plotting
 from typing import Optional, Union
+from openfe.due import due, Doi
+
+
+due.cite(Doi("10.5281/zenodo.596622"),
+         description="OpenMMTools",
+         path="openfe.protocols.openmm_utils.multistate_analysis",
+         cite_module=True)
+
+
+due.cite(Doi("10.1063/1.2978177"),
+         description="MBAR paper",
+         path="openfe.protocols.openmm_utils.multistate_analysis",
+         cite_module=True)
+
+
+due.cite(Doi("10.1021/ct0502864"),
+         description="MBAR timeseries algorithms",
+         path="openfe.protocols.openmm_utils.multistate_analysis",
+         cite_module=True)
+
+
+due.cite(Doi("10.1021/acs.jctc.5b00784"),
+         description="Automatic equilibration detection method",
+         path="openfe.protocols.openmm_utils.multistate_analysis",
+         cite_module=True)
+
+
+due.cite(Doi("10.5281/zenodo.596220"),
+         description="pyMBAR zenodo",
+         path="openfe.protocols.openmm_utils.multistate_analysis",
+         cite_module=True)
 
 
 class MultistateEquilFEAnalysis:

diff --git a/openfe/tests/utils/test_duecredit.py b/openfe/tests/utils/test_duecredit.py
@@ -20,6 +20,10 @@ class TestDuecredit:
         ['openfe.protocols.openmm_rfe.equil_rfe_methods',
          ['10.5281/zenodo.1297683', '10.5281/zenodo.596622',
           '10.1371/journal.pcbi.1005659']],
+        ['openfe.protocols.openmm_utils.multistate_analysis',
+         ["10.5281/zenodo.596622", "10.1063/1.2978177",
+          "10.1021/ct0502864", "10.1021/acs.jctc.5b00784",
+          "10.5281/zenodo.596220"]],
     ])
     def test_duecredit_protocol_collection(self, module, dois):
         importlib.import_module(module)