From dea525be9dfce984a2c126766b96d3816ce7c524 Mon Sep 17 00:00:00 2001 From: Xu Hong Chen <110699064+xhgchen@users.noreply.github.com> Date: Fri, 28 Jul 2023 16:08:24 -0600 Subject: [PATCH 1/3] Fix Boltzmann typo in `units.py` * Update `package/MDAnalysis/analysis/dielectric.py`, `package/MDAnalysis/units.py`, and `testsuite/MDAnalysisTests/utils/test_units.py` to reflect correct spelling --- package/MDAnalysis/analysis/dielectric.py | 2 +- package/MDAnalysis/units.py | 2 +- testsuite/MDAnalysisTests/utils/test_units.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/package/MDAnalysis/analysis/dielectric.py b/package/MDAnalysis/analysis/dielectric.py index 0497aac60d0..5bf5d1d6f4f 100644 --- a/package/MDAnalysis/analysis/dielectric.py +++ b/package/MDAnalysis/analysis/dielectric.py @@ -159,7 +159,7 @@ def _conclude(self): self.results.fluct = self.results.M2 - self.results.M * self.results.M self.results.eps = self.results.fluct / ( - convert(constants["Boltzman_constant"], "kJ/mol", "eV") * + convert(constants["Boltzmann_constant"], "kJ/mol", "eV") * self.temperature * self.volume * constants["electric_constant"]) self.results.eps_mean = self.results.eps.mean() diff --git a/package/MDAnalysis/units.py b/package/MDAnalysis/units.py index eb36d4a7908..951416d02ce 100644 --- a/package/MDAnalysis/units.py +++ b/package/MDAnalysis/units.py @@ -193,7 +193,7 @@ 'N_Avogadro': 6.02214129e+23, # mol**-1 'elementary_charge': 1.602176565e-19, # As 'calorie': 4.184, # J - 'Boltzman_constant': 8.314462159e-3, # KJ (mol K)**-1 + 'Boltzmann_constant': 8.314462159e-3, # KJ (mol K)**-1 'electric_constant': 5.526350e-3, # As (Angstroms Volts)**-1 } diff --git a/testsuite/MDAnalysisTests/utils/test_units.py b/testsuite/MDAnalysisTests/utils/test_units.py index 9545e3a3c7c..41373fb41ec 100644 --- a/testsuite/MDAnalysisTests/utils/test_units.py +++ b/testsuite/MDAnalysisTests/utils/test_units.py @@ -51,7 +51,7 @@ class TestConstants(object): ('N_Avogadro', 6.02214129e+23), # mol**-1 ('elementary_charge', 1.602176565e-19), # As ('calorie', 4.184), # J - ('Boltzman_constant', 8.314462159e-3), # KJ (mol K)**-1 + ('Boltzmann_constant', 8.314462159e-3), # KJ (mol K)**-1 ('electric_constant', 5.526350e-3), # As (Angstroms Volts)**-1 ) From 8513d000c19344ce1b3946dcfcd1a6e964888cde Mon Sep 17 00:00:00 2001 From: Xu Hong Chen <110699064+xhgchen@users.noreply.github.com> Date: Fri, 28 Jul 2023 16:15:59 -0600 Subject: [PATCH 2/3] Update CHANGELOG --- package/CHANGELOG | 1 + 1 file changed, 1 insertion(+) diff --git a/package/CHANGELOG b/package/CHANGELOG index 686fce153b1..4062fa0728a 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -18,6 +18,7 @@ The rules for this file: * 2.6.0 Fixes + * Fix Boltzmann typo in `units.py` (PR #4214, Issue #4213) * Fix deletion of bond/angle/dihedral types (PR #4003, Issue #4001) * CRD, PQR, and PDBQT writers now write BZ2 and GZ files if requested (PR #4163, Issue #4159) From 999eba3236c3f64fa68c2520ca37cba96fbcbd5f Mon Sep 17 00:00:00 2001 From: Xu Hong Chen <110699064+xhgchen@users.noreply.github.com> Date: Fri, 28 Jul 2023 16:33:41 -0600 Subject: [PATCH 3/3] Add xhgchen to author list --- package/CHANGELOG | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 4062fa0728a..e3301b754a4 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -13,7 +13,7 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ -??/??/?? IAlibay, jaclark5, MohitKumar020291, orionarcher +??/??/?? IAlibay, jaclark5, MohitKumar020291, orionarcher, xhgchen * 2.6.0