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Fix periodic module tests after update of atomic polarizability data.
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Changes:
Revert minor changes of cov_radius data for C, Fe and Co in elements_data.csv due to rounded figures.
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gabrielasd committed Oct 10, 2024
1 parent 63cfcb4 commit f8cad07
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Showing 2 changed files with 5 additions and 5 deletions.
6 changes: 3 additions & 3 deletions atomdb/data/elements_data.csv
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,an
3,Li,Lithium,1,2,2,1.28,1.5,1.45,1.81,,,2.2,,2.451,2.55,1.586,1.67,0.98,24.3,164,164.1125,1392,6.9675,7.016003437
4,Be,Beryllium,2,2,1,0.96,1.15,1.05,,1.53,,1.9,,2.745,2.23,1.04,1.12,1.57,5.6,38,37.74,227,9.0121831,9.0121831
5,B,Boron,13,2,2,0.84,,0.85,,1.92,,1.8,4.02,4.083,2.15,0.776,0.87,2.04,3.03,21,20.5,99.5,10.8135,11.00930536
6,C,Carbon,14,2,3,0.744533737,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,11.3,46.6,12.0106,12
6,C,Carbon,14,2,3,0.7445337366,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,11.3,46.6,12.0106,12
7,N,Nitrogen,15,2,4,0.71,0.65,0.65,1.55,,1.64,1.6,3.6621,3.66,1.93,0.521,0.56,3.04,1.1,7.4,7.4,24.2,14.006855,14.003074
8,O,Oxygen,16,2,3,0.66,0.65,0.6,1.52,,1.58,1.55,3.4046,3.5,1.82,0.45,0.48,3.44,0.802,5.4,5.3,15.6,15.9994,15.99491462
9,F,Fluorine,17,2,2,0.57,0.67,0.5,1.47,,1.46,1.5,3.472,3.364,1.71,0.396,0.42,3.98,0.557,3.8,3.74,9.52,18.99840316,18.99840316
Expand All @@ -31,8 +31,8 @@ int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,an
23,V,Vanadium,5,4,4,1.53,,1.35,,,,2.05,,3.144,2.29,1.401,1.71,1.63,12.4,84,87,832,50.9415,50.94395704
24,Cr,Chromium,6,4,7,1.39,1.4,1.4,,,,2.05,,3.023,2.25,1.453,1.66,1.66,11.6,78,83,602,51.9961,51.94050623
25,Mn,Manganese,7,4,6,1.553504,1.47,1.4,,,,2.05,,2.961,2.24,1.278,1.61,1.55,9.4,63,68,552,54.938044,54.938044
26,Fe,Iron,8,4,5,1.484179105,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,62,482,55.845,55.93493633
27,Co,Cobalt,9,4,4,1.29754491,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,55,408,58.933194,58.933194
26,Fe,Iron,8,4,5,1.4841791045,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,62,482,55.845,55.93493633
27,Co,Cobalt,9,4,4,1.2975449102,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,55,408,58.933194,58.933194
28,Ni,Nickel,10,4,3,1.24,1.35,1.35,,,,2,,2.834,2.22,1.139,1.49,1.91,6.8,48,49,373,58.6934,57.93534241
29,Cu,Copper,11,4,2,1.32,1.37,1.35,,,,2,,3.495,2.26,1.191,1.45,1.9,6.2,42,46.5,253,63.546,62.92959772
30,Zn,Zinc,12,4,1,1.22,1.32,1.35,,,,2.1,,2.763,2.29,1.065,1.42,1.65,5.75,40,38.67,284,65.38,63.92914201
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4 changes: 2 additions & 2 deletions atomdb/test/test_periodic.py
Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,7 @@ def test_get_attributes():
},
"at_radius": {"wc": 0.529192875 * ANGSTROM, "cr": 0.53 * ANGSTROM},
"eneg": {"pauling": 2.2},
"pold": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5},
"pold": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5, "sn": 4.50711},
"c6": {"chu": 6.499026705},
"mass": {"stb": 1.007975 * AMU, "nist": 1.007825032 * AMU},
}
Expand All @@ -98,7 +98,7 @@ def test_get_attributes():
},
"at_radius": {"wc": 0.62 * ANGSTROM, "cr": 0.67 * ANGSTROM},
"eneg": {"pauling": 2.55},
"pold": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0},
"pold": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0, "sn": 11.3},
"c6": {"chu": 46.6},
"mass": {"stb": 12.0106 * AMU, "nist": 12.000 * AMU},
}
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