Scripts for NIST IP determination

pyproject.toml

@@ -39,6 +39,8 @@ dev-dependencies = [
     "pytest>=7.4.4",
     "hypothesis>=6.97.1",
     "pytest-cov>=4.1.0",
+    "requests>=2.31.0",
+    "iniabu>=1.1.2",
 ]
 
 [tool.rye.scripts]
@@ -55,3 +57,9 @@ packages = ["src/rimsschemedrawer"]
 testpaths = "tests"
 addopts = "--cov -v"
 filterwarnings = 'ignore:datetime.datetime.utcfromtimestamp\(\) is deprecated:DeprecationWarning'  # 3rd party
+
+[tool.box]
+builder = "rye"
+app_entry = "rimsschemedrawer.app:run_gui"
+app_name = "rimsschemedrawer[gui]"
+optional_deps = "gui"

requirements-dev.lock

@@ -10,6 +10,10 @@
 -e file:.
 attrs==23.2.0
     # via hypothesis
+certifi==2024.2.2
+    # via requests
+charset-normalizer==3.3.2
+    # via requests
 contourpy==1.2.0
     # via matplotlib
 coverage==7.4.1
@@ -19,6 +23,9 @@ cycler==0.12.1
 fonttools==4.47.2
     # via matplotlib
 hypothesis==6.97.1
+idna==3.6
+    # via requests
+iniabu==1.1.2
 iniconfig==2.0.0
     # via pytest
 kiwisolver==1.4.5
@@ -27,33 +34,28 @@ matplotlib==3.8.2
     # via rimsschemedrawer
 numpy==1.26.3
     # via contourpy
+    # via iniabu
     # via matplotlib
     # via rimsschemedrawer
 packaging==23.2
     # via matplotlib
     # via pytest
-    # via qtpy
 pillow==10.2.0
     # via matplotlib
 pluggy==1.3.0
     # via pytest
 pyparsing==3.1.1
     # via matplotlib
-pyqt6==6.6.1
-    # via rimsschemedrawer
-pyqt6-qt6==6.6.1
-    # via pyqt6
-pyqt6-sip==13.6.0
-    # via pyqt6
 pytest==7.4.4
     # via pytest-cov
 pytest-cov==4.1.0
 python-dateutil==2.8.2
     # via matplotlib
-qtpy==2.4.1
-    # via rimsschemedrawer
+requests==2.31.0
 ruff==0.1.14
 six==1.16.0
     # via python-dateutil
 sortedcontainers==2.4.0
     # via hypothesis
+urllib3==2.2.1
+    # via requests

requirements.lock

@@ -24,20 +24,11 @@ numpy==1.26.3
     # via rimsschemedrawer
 packaging==23.2
     # via matplotlib
-    # via qtpy
 pillow==10.2.0
     # via matplotlib
 pyparsing==3.1.1
     # via matplotlib
-pyqt6==6.6.1
-    # via rimsschemedrawer
-pyqt6-qt6==6.6.1
-    # via pyqt6
-pyqt6-sip==13.6.0
-    # via pyqt6
 python-dateutil==2.8.2
     # via matplotlib
-qtpy==2.4.1
-    # via rimsschemedrawer
 six==1.16.0
     # via python-dateutil

scripts/ip_nist.json

@@ -0,0 +1,85 @@
+{
+    "H": 109678.77174307,
+    "He": 198310.66637,
+    "Li": 43487.1142,
+    "Be": 75192.64,
+    "B": 66928.04,
+    "C": 90820.348,
+    "N": 117225.7,
+    "O": 109837.02,
+    "F": 140524.5,
+    "Ne": 173929.75,
+    "Na": 41449.451,
+    "Mg": 61671.05,
+    "Al": 48278.48,
+    "Si": 65747.76,
+    "P": 84580.83,
+    "S": 83559.1,
+    "Cl": 104591.01,
+    "Ar": 127109.842,
+    "K": 35009.814,
+    "Ca": 49305.924,
+    "Sc": 52922.0,
+    "Ti": 55072.5,
+    "V": 54411.67,
+    "Cr": 54575.6,
+    "Mn": 59959.56,
+    "Fe": 63737.704,
+    "Co": 63564.6,
+    "Ni": 61619.77,
+    "Cu": 62317.46,
+    "Zn": 75769.31,
+    "Ga": 48387.634,
+    "Ge": 63713.24,
+    "As": 78950.0,
+    "Se": 78658.15,
+    "Br": 95284.8,
+    "Kr": 112914.433,
+    "Rb": 33690.81,
+    "Sr": 45932.2036,
+    "Y": 50145.6,
+    "Zr": 53507.832,
+    "Nb": 54513.8,
+    "Mo": 57204.3,
+    "Ru": 59366.4,
+    "Rh": 60160.1,
+    "Pd": 67241.14,
+    "Ag": 61106.45,
+    "Cd": 72540.05,
+    "In": 46670.107,
+    "Sn": 59232.69,
+    "Sb": 69431.34,
+    "Te": 72669.006,
+    "I": 84294.9,
+    "Xe": 97833.787,
+    "Cs": 31406.4677325,
+    "Ba": 42034.91,
+    "La": 44981.0,
+    "Ce": 44672.0,
+    "Pr": 44120.0,
+    "Nd": 44562.0,
+    "Sm": 45519.69,
+    "Eu": 45734.74,
+    "Gd": 49601.45,
+    "Tb": 47295.0,
+    "Dy": 47901.76,
+    "Ho": 48567.0,
+    "Er": 49262.0,
+    "Tm": 49880.57,
+    "Yb": 50443.2,
+    "Lu": 43762.6,
+    "Hf": 55047.9,
+    "Ta": 60891.4,
+    "W": 63427.7,
+    "Re": 63181.6,
+    "Os": 68058.9,
+    "Ir": 72323.9,
+    "Pt": 72257.8,
+    "Au": 74409.11,
+    "Hg": 84184.15,
+    "Tl": 49266.66,
+    "Pb": 59819.558,
+    "Bi": 58761.65,
+    "Th": 50867.0,
+    "U": 49958.4
+}

scripts/ip_nist_reader.py

@@ -0,0 +1,59 @@
+import json
+
+from iniabu import ini
+import requests
+
+
+def get_url(ele: str) -> str:
+    """Get URL for csv file from NIST.
+
+    :param ele: String of element, e.g., Mg
+
+    :return: URL to get csv file from NIST.
+    """
+    url = (
+        f"https://physics.nist.gov/cgi-bin/ASD/energy1.pl?de=0&spectrum={ele}+"
+        f"I&units=0&format=2&output=0&page_size=15&multiplet_ordered=0&conf_out"
+        f"=on&term_out=on&level_out=on&unc_out=1&j_out=on&lande_out=on&perc_out"
+        f"=on&biblio=on&temp=&submit=Retrieve+Data"
+    )
+    return url
+
+
+def get_ip(ele: str) -> float:
+    """Get ionization potential from NIST.
+
+    :param ele: String of element, e.g., Mg
+
+    :return: Ionization potential in eV.
+    """
+    data = requests.get(get_url(ele)).text
+    data = data.split("\n")
+
+    # find limit line in data
+    for it, line in enumerate(data):
+        if "Limit" in line:
+            idx = it
+            break
+
+    line = data[idx].replace('"', "").replace("=", "").split(",")
+    # print(line)
+    ip = line[4]
+    if ip == "[" or ip == "":
+        ip = line[5]  # we got a best guess value in []
+    return float(ip)
+
+
+elements = ini.ele_dict.keys()  # list of all elements
+ele_ips = {}
+
+# print(elements)
+
+# print(get_ip("Tb"))
+
+for ele in elements:
+    print(f"{ele} is up")
+    ele_ips[ele] = get_ip(ele)
+
+with open("ip_nist.json", "w") as fout:
+    json.dump(ele_ips, fout, indent=4)