From 916d0fd3ed56ea83067bb012e515f230af4bae90 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Wed, 2 Apr 2025 16:41:14 +0200
Subject: [PATCH] Update element_data.py to follow PEP 8 naming convention
---
src/pymatlib/data/element_data.py | 78 +++++++++++++++----------------
1 file changed, 39 insertions(+), 39 deletions(-)
diff --git a/src/pymatlib/data/element_data.py b/src/pymatlib/data/element_data.py
index 18ce7e4..0016973 100644
--- a/src/pymatlib/data/element_data.py
+++ b/src/pymatlib/data/element_data.py
@@ -5,130 +5,130 @@ from pymatlib.core.elements import ChemicalElement
# RSC: Royal Society of Chemistry
# CRC: CRC Handbook of Chemistry and Physics
-C = ChemicalElement(
+CARBON = ChemicalElement(
name="Carbon",
atomic_number=6,
- atomic_mass=12.0107 * Constants.amu,
+ atomic_mass=12.0107 * Constants.AMU,
temperature_melt=3915, # Melting temperature = 3915 K
temperature_boil=4300, # Boiling temperature = 4300 K
latent_heat_of_fusion=117000, # Latent heat of fusion = 117 kJ/mol
latent_heat_of_vaporization=355000 # Latent heat of vaporization = 355 kJ/mol
)
-N = ChemicalElement(
+NITROGEN = ChemicalElement(
name="Nitrogen",
atomic_number=7,
- atomic_mass=14.0067 * Constants.amu,
+ atomic_mass=14.0067 * Constants.AMU,
temperature_melt=63.15, # Melting temperature = 63.15 K
temperature_boil=77.36, # Boiling temperature = 77.36 K
latent_heat_of_fusion=720, # Latent heat of fusion = 0.72 kJ/mol
latent_heat_of_vaporization=5570 # Latent heat of vaporization = 5.57 kJ/mol
)
-Al = ChemicalElement(
+ALUMINIUM = ChemicalElement(
name="Aluminium",
atomic_number=13, # Atomic number = 13 / Source: Periodic Table
- atomic_mass=26.9815384 * Constants.amu, # Atomic mass = 26.9815384 amu / Source: NIST
+ atomic_mass=26.9815384 * Constants.AMU, # Atomic mass = 26.9815384 amu / Source: NIST
temperature_melt=933.35, # Melting temperature = 933.35 K / Source: RSC
temperature_boil=2743, # Boiling temperature = 2743 K / Source: RSC
latent_heat_of_fusion=10700, # Latent heat of fusion = 10700 J/kg / Source: CRC
latent_heat_of_vaporization=284000 # Latent heat of vaporization = 284000 J/kg / Source: CRC
)
-Si = ChemicalElement(
+SILICON = ChemicalElement(
name="Silicon",
atomic_number=14,
- atomic_mass=28.0855 * Constants.amu,
+ atomic_mass=28.0855 * Constants.AMU,
temperature_melt=1687, # Melting temperature = 1687 K
temperature_boil=3538, # Boiling temperature = 3538 K
latent_heat_of_fusion=50200, # Latent heat of fusion = 50.2 kJ/mol
latent_heat_of_vaporization=359000 # Latent heat of vaporization = 359 kJ/mol
)
-P = ChemicalElement(
+PHOSPHORUS = ChemicalElement(
name="Phosphorus",
atomic_number=15,
- atomic_mass=30.973762 * Constants.amu,
+ atomic_mass=30.973762 * Constants.AMU,
temperature_melt=317.3, # Melting temperature = 317.3 K
temperature_boil=553.7, # Boiling temperature = 553.7 K
latent_heat_of_fusion=2510, # Latent heat of fusion = 2.51 kJ/mol
latent_heat_of_vaporization=12400 # Latent heat of vaporization = 12.4 kJ/mol
)
-S = ChemicalElement(
+SULFUR = ChemicalElement(
name="Sulfur",
atomic_number=16,
- atomic_mass=32.065 * Constants.amu,
+ atomic_mass=32.065 * Constants.AMU,
temperature_melt=388.36, # Melting temperature = 388.36 K
temperature_boil=717.8, # Boiling temperature = 717.8 K
latent_heat_of_fusion=1730, # Latent heat of fusion = 1.73 kJ/mol
latent_heat_of_vaporization=9800 # Latent heat of vaporization = 9.8 kJ/mol
)
-Ti = ChemicalElement(
+TITANIUM = ChemicalElement(
name="Titanium",
atomic_number=22, # Atomic number = 22 / Source: Periodic Table
- atomic_mass=47.867 * Constants.amu, # Atomic mass = 47.867 amu / Source: NIST
+ atomic_mass=47.867 * Constants.AMU, # Atomic mass = 47.867 amu / Source: NIST
temperature_melt=1941, # Melting temperature = 1941 K / Source: RSC
temperature_boil=3560, # Boiling temperature = 3560 K / Source: RSC
latent_heat_of_fusion=18700, # Latent heat of fusion = 18700 J/kg / Source: CRC
latent_heat_of_vaporization=427000 # Latent heat of vaporization = 427000 J/kg / Source: CRC
)
-V = ChemicalElement(
+VANADIUM = ChemicalElement(
name="Vanadium",
atomic_number=23, # Atomic number = 23 / Source: Periodic Table
- atomic_mass=50.9415 * Constants.amu, # Atomic mass = 50.9415 amu / Source: NIST
+ atomic_mass=50.9415 * Constants.AMU, # Atomic mass = 50.9415 amu / Source: NIST
temperature_melt=2183, # Melting temperature = 2183 K / Source: RSC
temperature_boil=3680, # Boiling temperature = 3680 K / Source: RSC
latent_heat_of_fusion=21500, # Latent heat of fusion = 21500 J/kg / Source: CRC
latent_heat_of_vaporization=444000 # Latent heat of vaporization = 444000 J/kg / Source: CRC
)
-Cr = ChemicalElement(
+CHROMIUM = ChemicalElement(
name="Chromium",
atomic_number=24, # Atomic number = 24 / Source: Periodic Table
- atomic_mass=51.9961 * Constants.amu, # Atomic mass = 51.9961 amu / Source: NIST
+ atomic_mass=51.9961 * Constants.AMU, # Atomic mass = 51.9961 amu / Source: NIST
temperature_melt=2180, # Melting temperature = 2180 K / Source: RSC
temperature_boil=2944, # Boiling temperature = 2944 K / Source: RSC
latent_heat_of_fusion=16500, # Latent heat of fusion = 16500 J/kg / Source: CRC
latent_heat_of_vaporization=344000 # Latent heat of vaporization = 344000 J/kg / Source: CRC
)
-Mn = ChemicalElement(
+MANGANESE = ChemicalElement(
name="Manganese",
atomic_number=25, # Atomic number = 25 / Source: Periodic Table
- atomic_mass=54.938045 * Constants.amu, # Atomic mass = 54.938045 amu / Source: NIST
+ atomic_mass=54.938045 * Constants.AMU, # Atomic mass = 54.938045 amu / Source: NIST
temperature_melt=1519, # Melting temperature = 1519 K / Source: RSC
temperature_boil=2334, # Boiling temperature = 2334 K / Source: RSC
latent_heat_of_fusion=12500, # Latent heat of fusion = 12500 J/kg / Source: CRC
latent_heat_of_vaporization=220000 # Latent heat of vaporization = 220000 J/kg / Source: CRC
)
-Fe = ChemicalElement(
+IRON = ChemicalElement(
name="Iron",
atomic_number=26, # Atomic number = 26 / Source: Periodic Table
- atomic_mass=55.845 * Constants.amu, # Atomic mass = 55.845 amu / Source: NIST
+ atomic_mass=55.845 * Constants.AMU, # Atomic mass = 55.845 amu / Source: NIST
temperature_melt=1809, # Melting temperature = 1809 K / Source: RSC
temperature_boil=3134, # Boiling temperature = 3134 K / Source: RSC
latent_heat_of_fusion=13800, # Latent heat of fusion = 13800 J/kg / Source: CRC
latent_heat_of_vaporization=340000 # Latent heat of vaporization = 340000 J/kg / Source: CRC
)
-Ni = ChemicalElement(
+NICKEL = ChemicalElement(
name="Nickel",
atomic_number=28, # Atomic number = 28 / Source: Periodic Table
- atomic_mass=58.6934 * Constants.amu, # Atomic mass = 58.6934 amu / Source: NIST
+ atomic_mass=58.6934 * Constants.AMU, # Atomic mass = 58.6934 amu / Source: NIST
temperature_melt=1728, # Melting temperature = 1728 K / Source: RSC
temperature_boil=3186, # Boiling temperature = 3186 K / Source: RSC
latent_heat_of_fusion=17200, # Latent heat of fusion = 17200 J/kg / Source: CRC
latent_heat_of_vaporization=377000 # Latent heat of vaporization = 377000 J/kg / Source: CRC
)
-Mo = ChemicalElement(
+MOLYBDENUM = ChemicalElement(
name="Molybdenum",
atomic_number=42,
- atomic_mass=95.96 * Constants.amu,
+ atomic_mass=95.96 * Constants.AMU,
temperature_melt=2896, # Melting temperature = 2896K (2623°C)
temperature_boil=4912, # Boiling temperature = 4912K (4639°C)
latent_heat_of_fusion=37480, # Latent heat of fusion = 37.48 kJ/mol
@@ -139,17 +139,17 @@ Mo = ChemicalElement(
# allowing the parser to convert composition keys from the YAML file (like 'Fe': 0.675) to actual ChemicalElement objects needed by the Alloy class.
# TODO: Update dictionary as more elements are added!
element_map = {
- 'C': C,
- 'N': N,
- 'Al': Al,
- 'Si': Si,
- 'P': P,
- 'S': S,
- 'Ti': Ti,
- 'V': V,
- 'Cr': Cr,
- 'Mn': Mn,
- 'Fe': Fe,
- 'Ni': Ni,
- 'Mo': Mo,
+ 'C': CARBON,
+ 'N': NITROGEN,
+ 'Al': ALUMINIUM,
+ 'Si': SILICON,
+ 'P': PHOSPHORUS,
+ 'S': SULFUR,
+ 'Ti': TITANIUM,
+ 'V': VANADIUM,
+ 'Cr': CHROMIUM,
+ 'Mn': MANGANESE,
+ 'Fe': IRON,
+ 'Ni': NICKEL,
+ 'Mo': MOLYBDENUM,
}
--
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