Merge pull request #4 from lightdock/0.2.0

Merge 0.2.0 branch into master

Author: brianjimenez

Cargo.toml

@@ -1,8 +1,8 @@
 [package]
 name = "lightdock"
-version = "0.1.1"
+version = "0.2.0"
 authors = ["Brian Jimenez Garcia <[email protected]>"]
-edition = "2018"
+edition = "2021"
 
 [dependencies]
 rand = "0.7.3"

README.md

@@ -33,23 +33,23 @@ time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100
 
 ...
 
-real    4m27.412s
-user    4m21.112s
-sys     0m1.595s
+real    3m53.851s
+user    3m52.550s
+sys     0m0.717s
 ```
 
 ### 1ppe
 
 ```
 cd example/1ppe
 cp -R ../../data .
-time ../../target/release/lightdock-rust setup_1ppe.json initial_positions_0.dat 100 dfire
+time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100 dfire
 
 ...
 
-real    0m11.923s
-user    0m11.151s
-sys     0m0.484s
+real    0m9.968s
+user    0m9.640s
+sys     0m0.271s
 ```
 
 ### 2uuy
@@ -61,9 +61,9 @@ time ../../target/release/lightdock-rust setup.json initial_positions_0.dat 100
 
 ...
 
-real    0m20.868s
-user    0m19.692s
-sys     0m1.070s
+real    0m18.042s
+user    0m17.123s
+sys     0m0.621s
 ```
 
 ### 1czy