Update _compare_incar_vals to handle edge cases where user has mism…

…atching value types (`str` and `bool` etc) with their mismatching INCARs
SMTG-Bham · Apr 20, 2024 · 7a71845 · 7a71845
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diff --git a/README.md b/README.md
@@ -66,11 +66,11 @@ As shown in the `doped` tutorials, it is highly recommended to use the [`ShakeNB
 - P. A. Hyde et al. **_Lithium Intercalation into the Excitonic Insulator Candidate Ta<sub>2</sub>NiSe<sub>5</sub>_** [_Inorganic Chemistry_](https://doi.org/10.1021/acs.inorgchem.3c01510) 2023
 - J. Willis, K. B. Spooner, D. O. Scanlon **_On the possibility of p-type doping in barium stannate_** [_Applied Physics Letters_](https://doi.org/10.1063/5.0170552) 2023
 - J. Cen et al. **_Cation disorder dominates the defect chemistry of high-voltage LiMn<sub>1.5</sub>Ni<sub>0.5</sub>O<sub>4</sub> (LMNO) spinel cathodes_** [_Journal of Materials Chemistry A_](https://doi.org/10.1039/D3TA00532A) 2023
-- J. Willis & R. Claes et al. **_Limits to Hole Mobility and Doping in Copper Iodide_** [_Chem Mater_](https://doi.org/10.1021/acs.chemmater.3c01628) 2023
+- J. Willis & R. Claes et al. **_Limits to Hole Mobility and Doping in Copper Iodide_** [_Chemistry of Materials_](https://doi.org/10.1021/acs.chemmater.3c01628) 2023
 - I. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon **_Identifying the ground state structures of point defects in solids_** [_npj Computational Materials_](https://www.nature.com/articles/s41524-023-00973-1) 2023
 - Y. T. Huang & S. R. Kavanagh et al. **_Strong absorption and ultrafast localisation in NaBiS<sub>2</sub> nanocrystals with slow charge-carrier recombination_** [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022
 - S. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt **_Impact of metastable defect structures on carrier recombination in solar cells_** [_Faraday Discussions_](https://doi.org/10.1039/D2FD00043A) 2022
-- Y-S. Choi et al. **_Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub>_** [_ACS Appl. Energy Mater._](https://doi.org/10.1021/acsaem.2c03466) 2022
+- Y-S. Choi et al. **_Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub>_** [_ACS Applied Energy Materials_](https://doi.org/10.1021/acsaem.2c03466) 2022
 - S. R. Kavanagh, D. O. Scanlon, A. Walsh **_Rapid Recombination by Cadmium Vacancies in CdTe_** [_ACS Energy Letters_](https://pubs.acs.org/doi/full/10.1021/acsenergylett.1c00380) 2021
 - C. J. Krajewska et al. **_Enhanced visible light absorption in layered Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> through mixed-valence Sn(II)/Sn(IV) doping_** [_Chemical Science_](https://doi.org/10.1039/D1SC03775G) 2021
 

diff --git a/docs/index.rst b/docs/index.rst
@@ -101,11 +101,11 @@ Studies using ``doped``, so far
 - P\. A. Hyde et al. **Lithium Intercalation into the Excitonic Insulator Candidate Ta₂NiSe₅** `Inorganic Chemistry <https://doi.org/10.1021/acs.inorgchem.3c01510>`_ 2023
 - J\. Willis, K. B. Spooner, D. O. Scanlon. **On the possibility of p-type doping in barium stannate** `Applied Physics Letters <https://doi.org/10.1063/5.0170552>`__ 2023
 - J\. Cen et al. **Cation disorder dominates the defect chemistry of high-voltage LiMn** :sub:`1.5` **Ni** :sub:`0.5` **O₄ (LMNO) spinel cathodes** `Journal of Materials Chemistry A`_ 2023
-- J\. Willis & R. Claes et al. **Limits to Hole Mobility and Doping in Copper Iodide** `Chem Mater <https://doi.org/10.1021/acs.chemmater.3c01628>`__ 2023
+- J\. Willis & R. Claes et al. **Limits to Hole Mobility and Doping in Copper Iodide** `Chemistry of Materials <https://doi.org/10.1021/acs.chemmater.3c01628>`__ 2023
 - I\. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon **Identifying the ground state structures of point defects in solids** `npj Computational Materials`_ 2023
 - Y\. T. Huang & S. R. Kavanagh et al. **Strong absorption and ultrafast localisation in NaBiS₂ nanocrystals with slow charge-carrier recombination** `Nature Communications`_ 2022
 - S\. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt **Impact of metastable defect structures on carrier recombination in solar cells** `Faraday Discussions`_ 2022
-- Y-S\. Choi et al. **Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na₂Ti₃O₇** `ACS Appl. Energy Mater. <https://doi.org/10.1021/acsaem.2c03466>`__ 2022
+- Y-S\. Choi et al. **Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na₂Ti₃O₇** `ACS Applied Energy Materials <https://doi.org/10.1021/acsaem.2c03466>`__ 2022
 - S\. R. Kavanagh, D. O. Scanlon, A. Walsh **Rapid Recombination by Cadmium Vacancies in CdTe** `ACS Energy Letters <https://pubs.acs.org/doi/full/10.1021/acsenergylett.1c00380>`__ 2021
 - C\. J. Krajewska et al. **Enhanced visible light absorption in layered Cs₃Bi₂Br₉ through mixed-valence Sn(II)/Sn(IV) doping** `Chemical Science`_ 2021
 

diff --git a/doped/utils/parsing.py b/doped/utils/parsing.py
@@ -791,8 +791,8 @@ def _compare_incar_tags(
 
     def _compare_incar_vals(val1, val2):
         if isinstance(val1, str):
-            return val1.split()[0].lower() == val2.split()[0].lower()
-        if isinstance(val1, float):
+            return val1.split()[0].lower() == str(val2).split()[0].lower()
+        if isinstance(val1, (int, float)) and isinstance(val2, (int, float)):
             return np.isclose(val1, val2, rtol=1e-3)
 
         return val1 == val2