From 799044bd4ef337561d581e4982ead46ba48e1c6d Mon Sep 17 00:00:00 2001
From: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
Date: Sun, 12 Jan 2025 13:37:31 +0800
Subject: [PATCH] fix: pin scipy constants to version 2018 (#775)

fix issue https://github.com/deepmodeling/dpdata/issues/773

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
---
 dpdata/unit.py | 30 ++++++++++++++++++++++++------
 1 file changed, 24 insertions(+), 6 deletions(-)

diff --git a/dpdata/unit.py b/dpdata/unit.py
index 09981b969..9c96827cd 100644
--- a/dpdata/unit.py
+++ b/dpdata/unit.py
@@ -2,13 +2,31 @@
 
 from abc import ABC
 
-from scipy import constants  # noqa: TID253
+# scipy physical constant version 2018
+physical_constants = {
+    "Avogadro constant": 6.02214076e23,  # mol^-1
+    "elementary charge": 1.602176634e-19,  # C
+    "atomic unit of length": 5.29177210903e-11,  # m
+    "atomic unit of energy": 4.3597447222071e-18,  # J
+    "Rydberg constant": 10973731.568160,  # m^-1
+    "Planck constant": 6.62607015e-34,  # J·s
+    "speed of light in vacuum": 299792458,  # m·s^-1
+}
+
+
+def scipy_constant_value(key: str) -> float:
+    return physical_constants[key]
+
 
-AVOGADRO = constants.Avogadro  # Avagadro constant
-ELE_CHG = constants.elementary_charge  # Elementary Charge, in C
-BOHR = constants.value("atomic unit of length")  # Bohr, in m
-HARTREE = constants.value("atomic unit of energy")  # Hartree, in Jole
-RYDBERG = constants.Rydberg * constants.h * constants.c  # Rydberg, in Jole
+AVOGADRO = scipy_constant_value("Avogadro constant")  # Avagadro constant
+ELE_CHG = scipy_constant_value("elementary charge")  # Elementary Charge, in C
+BOHR = scipy_constant_value("atomic unit of length")  # Bohr, in m
+HARTREE = scipy_constant_value("atomic unit of energy")  # Hartree, in Jole
+RYDBERG = (
+    scipy_constant_value("Rydberg constant")
+    * scipy_constant_value("Planck constant")
+    * scipy_constant_value("speed of light in vacuum")
+)  # Rydberg, in Jole
 
 # energy conversions
 econvs = {