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added lobster calc quality summary method to analyze module #115

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merged 3 commits into from
Sep 13, 2023
Merged

added lobster calc quality summary method to analyze module #115

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9f18b40
update calc quality text description
naik-aakash Sep 7, 2023
960e699
Merge branch 'JaGeo:main' into lobster_calc_inspect
naik-aakash Sep 13, 2023
24447c5
Merge branch 'JaGeo:main' into lobster_calc_inspect
naik-aakash Sep 13, 2023
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2 changes: 1 addition & 1 deletion lobsterpy/cohp/describe.py
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Expand Up @@ -589,7 +589,7 @@ def get_calc_quality_description(quality_dict):
text_des.append(
"The bandOverlaps.lobster file is generated during the LOBSTER run. This "
"indicates that the projected wave function is not completely orthonormalized. "
"The maximal deviation value from the identity matrix is {}, and there exist "
"The maximal deviation value from the identity matrix is {}, and there are "
"{} percent k-points above the deviation threshold of 0.1. Please check the "
"results of other quality checks like dos comparisons, charges, "
"charge spillings before using the results for further "
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2 changes: 1 addition & 1 deletion lobsterpy/cohp/test/test_describe.py
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Expand Up @@ -501,7 +501,7 @@ def test_calc_quality_description_text(self):
"The absolute and total charge spilling for the calculation is 3.01 and 13.73 %, respectively.",
"The bandOverlaps.lobster file is generated during the LOBSTER run. This indicates that the projected "
"wave function is not completely orthonormalized. "
"The maximal deviation value from the identity matrix is 0.4285, and there exist 0.1822 percent "
"The maximal deviation value from the identity matrix is 0.4285, and there are 0.1822 percent "
"k-points above the deviation threshold of 0.1. Please check the results of other quality checks "
"like dos comparisons, charges, charge spillings before using the results for further analysis.",
"The atomic charge signs from Mulliken population analysis agree with the bond valence analysis.",
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