fixed dry-air molar mass (number vs. mass weighting), l_tri as a computed derived value; bib-script enhancements

.github/workflows/tests.yml

@@ -107,25 +107,27 @@ jobs:
     needs: [nojit_and_codecov]
     strategy:
       matrix:
-        platform: [ubuntu-24.04, macos-13, macos-14, windows-latest]
+        platform: [windows-latest]
+#        platform: [ubuntu-24.04, macos-13, macos-14, windows-latest]
         python-version: ["3.9", "3.12"]
-        test-suite: ["unit_tests/!(dynamics)", "unit_tests/dynamics/!(collisions)", "unit_tests/dynamics/collisions", "smoke_tests/no_env", "smoke_tests/box", "smoke_tests/parcel_a", "smoke_tests/parcel_b", "smoke_tests/parcel_c", "smoke_tests/parcel_d", "smoke_tests/kinematic_1d", "smoke_tests/kinematic_2d", "tutorials_tests"]
-        exclude:
-          - platform: "macos-14"
-            python-version: "3.9"
-          - test-suite: "devops_tests"
-            python-version: "3.9"
-          # TODO #1406
-          - platform: "macos-14"
-            test-suite: "smoke_tests/box"
-          - platform: "macos-14"
-            test-suite: "smoke_tests/parcel_a"
-          - platform: "macos-14"
-            test-suite: "smoke_tests/parcel_d"
-          - platform: "macos-14"
-            test-suite: "smoke_tests/kinematic_2d"
-          - platform: "macos-14"
-            test-suite: "unit_tests/!(dynamics)"
+#        test-suite: ["unit_tests/!(dynamics)", "unit_tests/dynamics/!(collisions)", "unit_tests/dynamics/collisions", "smoke_tests/no_env", "smoke_tests/box", "smoke_tests/parcel_a", "smoke_tests/parcel_b", "smoke_tests/parcel_c", "smoke_tests/parcel_d", "smoke_tests/kinematic_1d", "smoke_tests/kinematic_2d", "tutorials_tests"]
+        test-suite: ["smoke_tests/parcel_d"]
+#        exclude:
+#          - platform: "macos-14"
+#            python-version: "3.9"
+#          - test-suite: "devops_tests"
+#            python-version: "3.9"
+#          # TODO #1406
+#          - platform: "macos-14"
+#            test-suite: "smoke_tests/box"
+#          - platform: "macos-14"
+#            test-suite: "smoke_tests/parcel_a"
+#          - platform: "macos-14"
+#            test-suite: "smoke_tests/parcel_d"
+#          - platform: "macos-14"
+#            test-suite: "smoke_tests/kinematic_2d"
+#          - platform: "macos-14"
+#            test-suite: "unit_tests/!(dynamics)"
       fail-fast: false
     runs-on: ${{ matrix.platform }}
     timeout-minutes: ${{ startsWith(matrix.platform, 'windows-') && 35 || 30 }}
@@ -172,7 +174,7 @@ jobs:
 #           limit-access-to-actor: true
 
   examples-setup:
-    needs: [nojit_and_codecov]
+    needs: [tests] # only for debug [nojit_and_codecov]
     strategy:
       matrix:
         platform: [ubuntu-24.04, macos-13, windows-latest]

PySDM/physics/constants_defaults.py

@@ -6,7 +6,6 @@
 """
 
 import numpy as np
-from chempy import Substance
 from scipy import constants as sci
 
 from .constants import (  # pylint: disable=unused-import
@@ -29,14 +28,11 @@
 )
 from .trivia import Trivia
 
-# https://physics.nist.gov/cgi-bin/Star/compos.pl?matno=104
-# TODO #1507
-Md = (
-    0.755267 * Substance.from_formula("N2").mass * si.gram / si.mole
-    + 0.231781 * Substance.from_formula("O2").mass * si.gram / si.mole
-    + 0.012827 * Substance.from_formula("Ar").mass * si.gram / si.mole
-    + 0.000124 * Substance.from_formula("C").mass * si.gram / si.mole
-)
+Md = 28.966 * si.g / si.mole
+"""
+A "twenty-first century" value of dry-air molar mass recommended in
+[Gatley et al. 2008](https://doi.org/10.1080/10789669.2008.10391032)
+"""
 
 VSMOW_R_2H = 155.76 * PPM
 """
@@ -194,8 +190,8 @@
 [Murphy & Koop 2005](https://doi.org/10.1256/qj.04.94) """
 T_tri = 273.16 * si.kelvin
 """ 〃 """
-
-l_tri = 2.5e6 * si.joule / si.kilogram
+L_tri = 45051.0 * si.joule / si.mol
+""" 〃 """
 
 l_l19_a = 0.167 * si.dimensionless
 """ [Seinfeld and Pandis](https://archive.org/details/0237-pdf-atmospheric-chemistry-and-physics-2nd-ed-j.-seinfeld-s.-pandis-wiley-2006-ww)
@@ -552,7 +548,7 @@
 ROGERS_YAU_TERM_VEL_SMALL_R_LIMIT = 35 * si.um
 """ 〃 """
 ROGERS_YAU_TERM_VEL_MEDIUM_R_LIMIT = 600 * si.um
-""" 〃 """
+
 
 W76W_G0 = -2.9912729e3 * si.K**2
 """ [Wexler 1976](https://doi.org/10.6028/jres.080A.071) saturation vapour pressure """
@@ -654,23 +650,23 @@ def compute_derived_values(c: dict):
 
     c["Mv"] = (
         (
-            1
+            1.0
             - 2 * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_2H"])
             - 2 * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_3H"])
             - 1 * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_17O"])
             - 1 * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_18O"])
         )
         * (c["M_1H"] * 2 + c["M_16O"])
-        + 2
+        + 2.0
         * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_2H"])
         * (c["M_2H"] + c["M_1H"] + c["M_16O"])
-        + 2
+        + 2.0
         * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_3H"])
         * (c["M_3H"] + c["M_1H"] + c["M_16O"])
-        + 1
+        + 1.0
         * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_17O"])
         * (c["M_1H"] * 2 + c["M_17O"])
-        + 1
+        + 1.0
         * Trivia.mixing_ratio_to_specific_content(c["VSMOW_R_18O"])
         * (c["M_1H"] * 2 + c["M_18O"])
     )
@@ -684,3 +680,5 @@ def compute_derived_values(c: dict):
     c["water_molar_volume"] = c["Mv"] / c["rho_w"]
     c["rho_STP"] = c["p_STP"] / c["Rd"] / c["T_STP"]
     c["H_u"] = c["M"] / c["p_STP"]
+
+    c["l_tri"] = c["L_tri"] / c["Mv"]  # 2.5e6 * si.joule / si.kilogram

PySDM/physics/trivia.py

@@ -137,3 +137,11 @@ def air_schmidt_number(dynamic_viscosity, diffusivity, density):
     @staticmethod
     def sqrt_re_times_cbrt_sc(const, Re, Sc):
         return np.power(Re, const.ONE_HALF) * np.power(Sc, const.ONE_THIRD)
+
+    @staticmethod
+    def K2C(const, TK):
+        return TK - const.T0
+
+    @staticmethod
+    def C2K(const, TC):
+        return TC + const.T0

docs/bibliography.json

@@ -706,6 +706,11 @@
     "title": "Vapor Pressure Formulation for Water in Range 0 to 100 °C. A Revision",
     "label": "Wexler 1976 (J. Res. NBS A Phys. Ch. 80A)"
   },
+  "https://doi.org/10.1080/10789669.2008.10391032": {
+    "usages": ["PySDM/physics/constants_defaults.py"],
+    "title": "A Twenty-First Century Molar Mass for Dry Air",
+    "label": "Gatley et al. 2008 (HVAC&R Res. 14)"
+  },
   "https://archive.org/details/shortcourseinclo0000roge_m3k2": {
     "usages": ["PySDM/physics/constants_defaults.py", "PySDM/physics/terminal_velocity/rogers_yau.py"],
     "title": "A short course in clouds physics",

examples/PySDM_examples/Rozanski_and_Sonntag_1982/figs_4_5_6.ipynb

@@ -113,7 +113,7 @@
     "        - 1\n",
     "    ),\n",
     "    'T0': FIG4_CAPTION_PARAMS['T_init'],\n",
-    "    'mass_of_dry_air': 1 * si.kg,\n",
+    "    'mass_of_dry_air': 1.0 * si.kg,\n",
     "}\n",
     "ARBITRARY_PARAMS['INIT_ATTRIBUTES'] = Builder(\n",
     "    n_sd=ARBITRARY_PARAMS['N_SUPER_DROPLETS'],\n",
@@ -166,7 +166,7 @@
     "            alpha_old[isotope] = alpha_fun(self[\"T\"][0])\n",
     "            alpha_new = alpha_fun(self._tmp[\"T\"][0])\n",
     "            \n",
-    "            dRv__dt[isotope] = self[f'Rv_{isotope}'][0] * self.formulae.isotope_ratio_evolution.d_Rv_over_Rv(\n",
+    "            dRv__dt[isotope] = self[f'Rv_{isotope}'][0] * formulae.isotope_ratio_evolution.d_Rv_over_Rv(\n",
     "                alpha=alpha_old[isotope],\n",
     "                d_alpha=(alpha_new - alpha_old[isotope]) / self.dt,\n",
     "                n_vapour=self['water_vapour_mixing_ratio'][0],\n",

tests/unit_tests/backends/test_physics_methods.py

@@ -35,7 +35,7 @@ def test_temperature_pressure_rh(backend_instance):
         # Assert
         assert 282 * si.K < T.amin() < 283 * si.K
         assert 810 * si.hPa < p.amin() < 830 * si.hPa
-        assert 1.12 < RH.amin() < 1.13
+        assert 1.10 < RH.amin() < 1.11
 
     @staticmethod
     @pytest.mark.parametrize("variant", ("LiquidSpheres", "MixedPhaseSpheres"))

tests/unit_tests/physics/test_drop_growth.py

@@ -5,7 +5,8 @@
 import numpy as np
 
 from PySDM.formulae import _choices, Formulae
-from PySDM.physics import drop_growth, constants_defaults, si, in_unit
+from PySDM.physics import drop_growth
+from PySDM.physics.constants import PER_CENT, si, in_unit
 from PySDM.physics.dimensional_analysis import DimensionalAnalysis
 
 
@@ -39,7 +40,7 @@ def test_mason_1971_vs_1951_difference_vs_temperature(plot=False):
         """checks the relative difference between Mason's 1951 and 1971 formulae
         for a range of temperatures"""
         # arrange
-        temperatures = constants_defaults.T0 + np.linspace(-10, 40) * si.K
+        temperatures = Formulae().trivia.C2K(np.linspace(-10, 40) * si.K)
         papers = ("Mason1951", "Mason1971")
 
         # act
@@ -60,7 +61,7 @@ def test_mason_1971_vs_1951_difference_vs_temperature(plot=False):
         relative_error = r_dr_dt["Mason1971"] / r_dr_dt["Mason1951"] - 1
 
         # plot
-        pyplot.plot(temperatures, in_unit(relative_error, constants_defaults.PER_CENT))
+        pyplot.plot(temperatures, in_unit(relative_error, PER_CENT))
         pyplot.title("")
         pyplot.xlabel("temperature [K]")
         pyplot.ylabel("r dr/dt relative difference (1971 vs. 1951) [%]")

tests/unit_tests/physics/test_latent_heat.py

@@ -12,7 +12,6 @@ def test_latent_heats(plot=False):
     formulae = {k: Formulae(latent_heat=k) for k in ("Kirchhoff", "Lowe2019")}
     const = Formulae().constants
     temperature = np.linspace(-20, 20) + const.T_tri
-
     # Plot
     pyplot.axhline(const.l_tri, label="triple point", color="red")
     pyplot.axvline(const.T_tri, color="red")