Update README for PC-SAFT parameters and add new binary record files (#200)

* Update README for PC-SAFT parameters

* Fix benchmarks that broke some time along the way

* Align how binary segment records are treated in Rust and Python

* Add GC parameters from new study

* Updated binary interaction parameters

* print group count in markdown representation of `GcPcSaftEosParameters`

* add SMARTS file and update README

* Small formatting changes to README, updated parameter tutorial notebook (k_ij getter returns None of not specified)

---------

Co-authored-by: Gernot Bauer <bauer@itt.uni-stuttgart.de>

Author: prehner

benches/dft_pore.rs

@@ -26,7 +26,7 @@ fn fmt(c: &mut Criterion) {
     );
     let bulk = State::new_pure(&func, KELVIN, 0.75 / NAV / ANGSTROM.powi::<P3>()).unwrap();
     group.bench_function("liquid", |b| {
-        b.iter(|| pore.initialize(&bulk, None, None).solve(None))
+        b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
     });
 }
 
@@ -54,11 +54,11 @@ fn pcsaft(c: &mut Criterion) {
     let vle = PhaseEquilibrium::pure(&func, 300.0 * KELVIN, None, Default::default()).unwrap();
     let bulk = vle.liquid();
     group.bench_function("butane_liquid", |b| {
-        b.iter(|| pore.initialize(bulk, None, None).solve(None))
+        b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
     });
     let bulk = State::new_pure(&func, 300.0 * KELVIN, vle.vapor().density * 0.2).unwrap();
     group.bench_function("butane_vapor", |b| {
-        b.iter(|| pore.initialize(&bulk, None, None).solve(None))
+        b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
     });
 
     let parameters = PcSaftParameters::from_json(
@@ -80,15 +80,15 @@ fn pcsaft(c: &mut Criterion) {
     .unwrap();
     let bulk = vle.liquid();
     group.bench_function("butane_pentane_liquid", |b| {
-        b.iter(|| pore.initialize(bulk, None, None).solve(None))
+        b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
     });
     let bulk = StateBuilder::new(&func)
         .temperature(300.0 * KELVIN)
         .partial_density(&(&vle.vapor().partial_density * 0.2))
         .build()
         .unwrap();
     group.bench_function("butane_pentane_vapor", |b| {
-        b.iter(|| pore.initialize(&bulk, None, None).solve(None))
+        b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
     });
 }
 
@@ -122,7 +122,11 @@ fn gc_pcsaft(c: &mut Criterion) {
         .picard_iteration(None, None, Some(1e-5), None)
         .anderson_mixing(None, None, None, None, None);
     group.bench_function("butane_liquid", |b| {
-        b.iter(|| pore.initialize(bulk, None, None).solve(Some(&solver)))
+        b.iter(|| {
+            pore.initialize(bulk, None, None)
+                .unwrap()
+                .solve(Some(&solver))
+        })
     });
 }