Dcc

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 2.2.1
+current_version = 2.3.0
 commit = True
 tag = True
 

.gitignore

@@ -21,6 +21,7 @@ alchemy-*
 *.data
 *.dump
 melting_temperature-*
+dcci-*
 composition_scaling-*
 
 # transition-detection + melting-temperature artefacts

CITATION.cff

@@ -61,4 +61,4 @@ abstract: >-
   examples illustrate the accuracy and efficiency of
   our implementation.
 license-url: 'https://github.com/ICAMS/calphy/blob/main/LICENSE'
-version: 2.2.1
+version: 2.3.0

README.md

@@ -5,6 +5,7 @@
 - <img src="https://render.githubusercontent.com/render/math?math=F(V_i,T_i)"> and <img src="https://render.githubusercontent.com/render/math?math=G(P_i,T_i)"> for both solid and liquid phases at the given thermodynamic conditions using [non-equilibrium Hamiltonian interpolation](https://linkinghub.elsevier.com/retrieve/pii/S0927025615007089).
 - <img src="https://render.githubusercontent.com/render/math?math=F(T_i \to T_f)"> and <img src="https://render.githubusercontent.com/render/math?math=G(T_i \to T_f)">, temperature dependence of Gibbs and Helmholtz free energies using the [reversible scaling](https://link.aps.org/doi/10.1103/PhysRevLett.83.3973) approach.
 - Calculation of solid-solid or solid-liquid phase transition temperatures.
+- Calculation of solid-liquid coexistence lines <img src="https://render.githubusercontent.com/render/math?math=P_{coex}(T)"> over a wide pressure range from a single known coexistence point using [dynamic Clausius-Clapeyron integration](https://doi.org/10.1063/1.1420486).
 - Calculation of specific heat <img src="https://render.githubusercontent.com/render/math?math=c_P(T)"> as a function of temperature.
 - Calculation of <img src="https://render.githubusercontent.com/render/math?math=F(x, T)"> and <img src="https://render.githubusercontent.com/render/math?math=G(x, T)"> for multicomponent systems using [alchemical transformations](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).
 - [Upsampling calculations](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.103801).

calphy/__init__.py

@@ -28,7 +28,7 @@
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "2.2.1"
+__version__ = "2.3.0"
 
 def addtest(a,b):
     return a+b