Merge branch 'master' into dev

Cargo.toml

@@ -1,6 +1,7 @@
 [package]
 name = "RustBCA"
-version = "1.1.2"
+version = "1.2.0"
+
 authors = ["Jon Drobny <[email protected]>"]
 edition = "2018"
 

README.md

@@ -2,15 +2,17 @@
 
 `RustBCA` is a general-purpose, high-performance code for simulating
 ion-material interactions using the binary collision approximation ([BCA]),
-written in [Rust]!
+written in [Rust]! RustBCA consists of a standalone code and libraries for
+including ion-material interactions in simulations written in C/C++, Python,
+and Fortran.
 
 By discretizing the collision cascade into a sequence of binary collisions,
 [BCA] codes can accurately and efficiently model the prompt interaction
 between an energetic ion and a target material.
 This includes reflection, implantation, and transmission of the incident ion,
 as well as sputtering and displacement damage of the target.
 Generally, [BCA] codes are valid for incident ion energies between approximately
-~1 eV/nucleon to ~1 GeV/nucleon.
+~1 eV/nucleon to <1 GeV/nucleon.
 
 Check out the `RustBCA` [Wiki] for detailed information, installation
 instructions, use cases, examples, and more. See the RustBCA paper at the
@@ -71,13 +73,13 @@ plt.show()
 The following features are implemented in `rustBCA`:
 
 * Ion-material interactions for all combinations of incident ion and target species.
-* Infinite, homogeneous targets (Mesh0D), Layered, finite-depth inhomogeneous targets (Mesh1D) and arbitrary 2D geometry and composition through a triangular mesh (Mesh2D).
+* Infinite, homogeneous targets (Mesh0D), Layered, finite-depth inhomogeneous targets (Mesh1D), arbitrary 2D geometry composition through a triangular mesh (Mesh2D), homogeneous spherical geometry (Sphere) and homogeneous, arbitrary triangular mesh geometry (TriMesh).
 * Amorphous Solid/Liquid targets, Gaseous targets, and targets with both solid/liquid and gaseous elements
 * Low energy (< 25 keV/nucleon) electronic stopping modes including:
   * local (Oen-Robinson),
   * nonlocal (Lindhard-Scharff),
   * and equipartition forms.
-* Biersack-Varelas interpolation is also included for electronic stopping up to ~1 GeV/nucleon.
+* Biersack-Varelas interpolation is also included for electronic stopping up to ~1 GeV/nucleon. Note that high energy physics beyond electronic stopping are not included.
 * Optionally, the Biersack-Haggmark treatment of high-energy free-flight paths between collisions can be included to greatly speed up high-energy simulations (i.e., by neglecting very small angle scattering).
 * A wide range of interaction potentials are provided, including:
   * the Kr-C, ZBL, Lenz-Jensen, and Moliere universal, screened-Coulomb potentials.
@@ -94,17 +96,20 @@ The following features are implemented in `rustBCA`:
   * or the MAGIC algorithm.
 * Input files use the [TOML] format, making them both human-readable and easily parsable.
 * RustBCA generates user-friendly, context-providing error messages, which help pinpoint the cause of errors and provide suggested fixes to the user.
-* The simulation results are formatted as the ubiquitous `csv` format and include:
+* The simulation results are comma-delimited (`csv` format) and include:
   * the energies and directions of emitted particles (reflected ions and sputtered atoms),
   * the final positions of implanted ions,
-  * and full trajectory tracking for both the incident ions and target atoms.
+  * full trajectory tracking for both the incident ions and target atoms,
+  * and many other parameters such as position of origin of sputtered particles and energy loss along trajectories.
 * Optionally, the code can produce energy-angle and implantation distributions when built with the `--features distributions` flag and disable space-intensive particle list output with `--features no_list_output`.
+* Library functions for modeling ion reflection, implantation, and sputtering in C++/C, Python, and Fortran codes.
 
 ## Installation
 
 Without optional features, `rustBCA` should compile with `cargo` alone on
 Windows, MacOS, and Linux systems.
-[HDF5] has been tested on Windows, but version 1.10.6 must be used.
+
+[HDF5] for particle list input has been tested on Windows, but version 1.10.6 must be used.
 [rcpr], the adaptive Chebyshev Proxy Rootfinder with automatic subdivision and
 polynomial rootfinder package for [Rust], has not yet been successfully compiled
 on Windows.

package.py

@@ -24,30 +24,25 @@
 
 
 class Rustbca(Package):
-    """FIXME: Put a proper description of your package here."""
+    """RustBCA: A Binary Collision Approximation code and libraries for simulating ion-material interactions"""
 
-    # FIXME: Add a proper url for your package's homepage here.
     homepage = "https://www.github.com/lcpp-org/RustBCA/wiki"
     url      = "https://github.com/lcpp-org/RustBCA/archive/refs/tags/v1.0.0.tar.gz"
     git      = "https://www.github.com/lcpp-org/RustBCA.git"
 
-    # FIXME: Add a list of GitHub accounts to
-    # notify when the package is updated.
-    # maintainers = ['github_user1', 'github_user2']
+    # maintainers = ['drobnyjt']
 
     version('dev', branch='dev')
-    version('1.0.0', sha256='99dcac7c7a78e6cd17da63a0dcbb3c36bca523ffafbb0425128b0c971b1a6829')
+    version('master', branch='master')
     depends_on('rust')
 
-    # FIXME: Add dependencies if required.
-    # depends_on('foo')
-
     def install(self, spec, prefix):
         cargo = which('cargo')
-        cargo('build', '--release', '--lib', '--target-dir', prefix)
-        
+        cargo('build', '--release', '--lib')
+
         mkdirp(prefix.include)
         install('RustBCA.h', prefix.include)
-​
+
         mkdirp(prefix.lib)
         install('target/release/liblibRustBCA.so', prefix.lib)
+