cuRDF 0.5.1__tar.gz → 0.5.3__tar.gz

{curdf-0.5.1 → curdf-0.5.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cuRDF
-Version: 0.5.1
+Version: 0.5.3
 Summary: GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
 Author: Joseph Hart
 License-Expression: MIT
@@ -54,6 +54,8 @@ Dynamic: license-file
 
 CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
 
+> **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
+
 ## Benchmarking
 
 ![cuRDF benchmark](benchmarks/results/results.png)
@@ -127,7 +129,7 @@ bins, gr = rdf(
 
 ## Validation
 
-RDFs for liquid water (64 atoms, 1 ns) match reference curves for all pairs (cite Darren paper):
+RDFs for liquid water (64 atoms, 1 ns) computed using a trajectory from [Lim et al. (2026)](https://arxiv.org/abs/2601.20134) match reference curves for all pairs:
 
 <table>
   <tr>

{curdf-0.5.1 → curdf-0.5.3}/README.md

@@ -7,6 +7,8 @@
 
 CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
 
+> **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
+
 ## Benchmarking
 
 ![cuRDF benchmark](benchmarks/results/results.png)
@@ -80,7 +82,7 @@ bins, gr = rdf(
 
 ## Validation
 
-RDFs for liquid water (64 atoms, 1 ns) match reference curves for all pairs (cite Darren paper):
+RDFs for liquid water (64 atoms, 1 ns) computed using a trajectory from [Lim et al. (2026)](https://arxiv.org/abs/2601.20134) match reference curves for all pairs:
 
 <table>
   <tr>

{curdf-0.5.1 → curdf-0.5.3}/cuRDF.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: cuRDF
-Version: 0.5.1
+Version: 0.5.3
 Summary: GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch.
 Author: Joseph Hart
 License-Expression: MIT
@@ -54,6 +54,8 @@ Dynamic: license-file
 
 CUDA-accelerated radial distribution functions using [NVIDIA ALCHEMI Toolkit-Ops](https://github.com/NVIDIA/nvalchemi-toolkit-ops) O(N) neighbor lists and PyTorch. Compatible with ASE Atoms or MDAnalysis Universe objects.
 
+> **GPU required:** An NVIDIA GPU with CUDA is needed. For CUDA version selection, PyTorch wheel setup (CUDA 12 vs 13) and more information, see the [Toolkit-Ops installation guide](https://github.com/NVIDIA/nvalchemi-toolkit-ops).
+
 ## Benchmarking
 
 ![cuRDF benchmark](benchmarks/results/results.png)
@@ -127,7 +129,7 @@ bins, gr = rdf(
 
 ## Validation
 
-RDFs for liquid water (64 atoms, 1 ns) match reference curves for all pairs (cite Darren paper):
+RDFs for liquid water (64 atoms, 1 ns) computed using a trajectory from [Lim et al. (2026)](https://arxiv.org/abs/2601.20134) match reference curves for all pairs:
 
 <table>
   <tr>

{curdf-0.5.1 → curdf-0.5.3}/curdf/adapters.py

@@ -335,7 +335,7 @@ def rdf_from_ase(
 
             if atom_types_map:
                 # map numeric types to element names if provided
-                types = frame.get_array("numbers", int, None)
+                types = frame.get_array("numbers", False)
                 name_list = []
                 for t in types:
                     name = atom_types_map.get(t) or atom_types_map.get(str(t))
@@ -367,7 +367,10 @@ def rdf_from_ase(
                     "Check element symbols or index selection."
                 )
 
-            pbc_tuple = tuple(bool(x) for x in pbc)
+            if isinstance(pbc, Iterable):
+                pbc_tuple = tuple(bool(x) for x in pbc)
+            else:
+                pbc_tuple = (bool(pbc), bool(pbc), bool(pbc))
             wrap_flag = wrap_positions and all(pbc_tuple)
             pos_all = frame.get_positions(wrap=wrap_flag)
             cell = np.array(frame.get_cell().array, dtype=np.float32)

{curdf-0.5.1 → curdf-0.5.3}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "cuRDF"
-version = "0.5.1"
+version = "0.5.3"
 description = "GPU-accelerated radial distribution functions with NVIDIA ALCHEMI Toolkit-Ops neighbor lists and PyTorch."
 authors = [{ name = "Joseph Hart" }]
 readme = { file = "README.md", "content-type" = "text/markdown" }