Merge branch 'dev'

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "rsgrad"
-version = "0.4.3"
+version = "0.4.4"
 authors = ["Ionizing <[email protected]>"]
 edition = "2018"
 

src/commands/gap.rs

@@ -56,7 +56,12 @@ pub struct Gap {
 
 impl Gap {
     fn bands_from_procar(procar: Procar, outcar: &PathBuf, efermi: Option<f64>) -> Result<(Array3<f64>, Array3<f64>, Array2<f64>)> {
-        let efermi = efermi.unwrap_or(fs::read_to_string(outcar)?.get_efermi()?);
+        // make it lazy loading
+        let efermi = efermi.context("")
+            .or_else(|_| fs::read_to_string(outcar)
+                     .context("Reading OUTCAR failed.")
+                     .and_then(|x| x.get_efermi())
+                    )?;
 
         let eigs = procar.pdos.eigvals - efermi;
         let occs = procar.pdos.occupations;

src/commands/wav1d.rs

@@ -25,6 +25,7 @@ use crate::{
         Result,
         OptProcess,
         Axis,
+        range_parse,
     },
     commands::common::write_array_to_txt,
 };
@@ -46,11 +47,15 @@ pub struct Wav1D {
 
     #[clap(long, short = 'k', default_value = "1", multiple_values = true)]
     /// Select kpoint index, starting from 1.
-    ikpoints: Vec<i32>,
+    ///
+    /// You can input range directly: `-k 1..5 8..10`
+    ikpoints: Vec<String>,
 
     #[clap(long, short = 'b', multiple_values = true)]
     /// Select band index, starting from 1.
-    ibands: Vec<i32>,
+    ///
+    /// You can input range directly: `-b 5..10 14..19`
+    ibands: Vec<String>,
 
     #[clap(long, short = 'l')]
     /// List the brief info of current WAVECAR.
@@ -147,11 +152,11 @@ I suggest you provide `gamma_half` argument to avoid confusion.");
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();
         let ikpoints = self.ikpoints.iter()
-            .cloned()
+            .flat_map(|x| range_parse(&x).unwrap().into_iter())
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();
         let ibands = self.ibands.iter()
-            .cloned()
+            .flat_map(|x| range_parse(&x).unwrap().into_iter())
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();
 

src/commands/wav3d.rs

@@ -26,6 +26,7 @@ use crate::{
         Result,
         OptProcess,
         Axis,
+        range_parse,
     },
     Poscar,
 };
@@ -50,11 +51,15 @@ pub struct Wav3D {
 
     #[clap(long, short = 'k', default_value = "1", multiple_values = true)]
     /// Select kpoint index, starting from 1.
-    ikpoints: Vec<i32>,
+    ///
+    /// You can input ranges directly: `-k 1..4 5..10`
+    ikpoints: Vec<String>,
 
     #[clap(long, short = 'b', multiple_values = true)]
     /// Select band index, starting from 1.
-    ibands: Vec<i32>,
+    ///
+    /// You can input ranges directly: `-b 1..4 5..10`
+    ibands: Vec<String>,
 
     #[clap(long, short = 'l')]
     /// List the brief info of current WAVECAR.
@@ -167,11 +172,11 @@ I suggest you provide `gamma_half` argument to avoid confusion.");
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();
         let ikpoints = self.ikpoints.iter()
-            .cloned()
+            .flat_map(|x| range_parse(&x).unwrap().into_iter())
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();
         let ibands = self.ibands.iter()
-            .cloned()
+            .flat_map(|x| range_parse(&x).unwrap().into_iter())
             .map(|v| v as u64 - 1)
             .collect::<Vec<_>>();