Add Henry's constant calculation #45
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1. Add Henry's coefficient calculation to the code. The code has been tested on the following conditions (all units in [mol/kg/Pa]) *UFF CO2 in Mg-MOF-74 at 313 K [50k production cycles]* RASPA2: 8.4325e-05 +/- 2.67117e-07 gRASPA : 8.308924803e-05 +/- 1.745654103e-05 (10 million production steps) *UFF CO2 in Mg-MOF-74 at 313 K (no charge)* RASPA2: 1.48202e-05 +/- 1.63102e-07 gRASPA: 1.496840524e-05 +/- 1.307485696e-08 *UFF CO2 in Mg-MOF-74 at 273 K* RASPA2: 0.000413342 +/- 9.63469e-06 gRASPA: 0.0004335591561 +/- 0.0004180499719 *UFF CO2 in Mg-MOF-74 at 273 K (no charge)* RASPA2: 4.15962e-05 +/- 2.65388e-07 gRASPA: 4.170380878e-05 +/- 3.215813568e-07 *UFF Ar in Mg-MOF-74 at 77 K, cutoff = 6 A, shifted, 30k production cycle* RASPA2: 0.00689849 +/- 0.000127689 gRASPA: 0.006912612993 +/- 9.184252013e-05 gRASPA (using Allegro): 0.006800647801 +/- 8.896981405e-05 2. Add a Henry's coefficient calculation example to /Examples/ folder. 3. Commented out debug print for Allegro.
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UFF CO2 in Mg-MOF-74 at 313 K [50k production cycles]
RASPA2: 8.4325e-05 +/- 2.67117e-07
gRASPA : 8.308924803e-05 +/- 1.745654103e-05 (10 million production steps)
UFF CO2 in Mg-MOF-74 at 313 K (no charge)
RASPA2: 1.48202e-05 +/- 1.63102e-07
gRASPA: 1.496840524e-05 +/- 1.307485696e-08
UFF CO2 in Mg-MOF-74 at 273 K
RASPA2: 0.000413342 +/- 9.63469e-06
gRASPA: 0.0004335591561 +/- 0.0004180499719
UFF CO2 in Mg-MOF-74 at 273 K (no charge)
RASPA2: 4.15962e-05 +/- 2.65388e-07
gRASPA: 4.170380878e-05 +/- 3.215813568e-07
UFF Ar in Mg-MOF-74 at 77 K, cutoff = 6 A, shifted, 30k production cycle
RASPA2: 0.00689849 +/- 0.000127689
gRASPA: 0.006912612993 +/- 9.184252013e-05
gRASPA (using Allegro): 0.006800647801 +/- 8.896981405e-05
Add a Henry's coefficient calculation example to /Examples/ folder.
Commented out debug print for Allegro.