Rename

Author: mlund

virialize/Cargo.toml renamed to Cargo.toml

@@ -1,11 +1,11 @@
 [package]
-name = "virialize"
-version = "0.1.3"
+name = "duello"
+version = "0.1.4"
 edition = "2021"
 description = "Calculates the osmotic second virial coefficient (B2), and dissociation constant (Kd), for two rigid (macro)molecules, e.g. globular proteins. Done by explicit summation of the partition function in six dimensions (angular space and rigid-body separation). Calvados 3 parameters for use with coarsed grained amino acids are provided, but any pair-wise additivie potential can be used."
 authors = ["Mikael Lund <[email protected]>"]
-#repository = "https://github.com/mlund/faunus-rs"
-documentation = "https://docs.rs/virialize"
+repository = "https://github.com/mlund/duello"
+documentation = "https://docs.rs/duello"
 readme = "README.md"
 license = "Apache-2.0"
 categories = ["science"]
@@ -20,7 +20,7 @@ itertools = "0.12"
 itertools-num = "0.1"
 nalgebra = "0.33"
 rayon = "1.10"
-faunus = { path = "../faunus" }
+faunus = { git = "https://github.com/mlund/faunus-rs.git" }
 interatomic = { git = "https://github.com/mlund/interatomic.git", version = "0.2" }
 coulomb = { git = "https://github.com/mlund/coulomb.git", version = "0.2" }
 serde_yaml = "0.9"

virialize/LICENSE renamed to LICENSE

@@ -13,7 +13,7 @@ the thermally averaged energy, $u(r) = \sum u(r)e^{-\beta u(r)} / Q$.
 
 ## Usage
 
-The command-line tool `virialize` does the 6D scanning and calculates
+The command-line tool `duello` does the 6D scanning and calculates
 the potential of mean force, w(r) which
 is used to derive the 2nd virial coefficient and twobody dissociation constant.
 Two input structures are requires (`.xyz` format) and all particle types must
@@ -23,7 +23,7 @@ Note that currently, a coulomb potential is automatically added and should
 hence not be specified in the topology.
 
 ```console
-virialize scan --icotable -1 cppm-p18.xyz -2 cppm-p00.xyz --rmin 40.5 --rmax 60 --dr 1.0 --top topology.yaml --resolution 0.6 --molarity 0.05
+duello scan --icotable -1 cppm-p18.xyz -2 cppm-p00.xyz --rmin 40.5 --rmax 60 --dr 1.0 --top topology.yaml --resolution 0.6 --molarity 0.05
 ```
 
 ### Examples