warp-md 0.1.2__tar.gz → 0.1.4__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {warp_md-0.1.2 → warp_md-0.1.4}/Cargo.lock +6 -6
- warp_md-0.1.4/MANIFEST.in +9 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/PKG-INFO +1 -1
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/Cargo.toml +1 -1
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/Cargo.toml +2 -2
- warp_md-0.1.4/crates/traj-gpu/Cargo.toml +13 -0
- warp_md-0.1.4/crates/traj-gpu/src/cuda.rs +1887 -0
- warp_md-0.1.4/crates/traj-gpu/src/lib.rs +20 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/Cargo.toml +1 -1
- warp_md-0.1.4/crates/traj-kernels/Cargo.toml +8 -0
- warp_md-0.1.4/crates/traj-kernels/src/lib.rs +1159 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-py/Cargo.toml +1 -1
- {warp_md-0.1.2 → warp_md-0.1.4}/pyproject.toml +15 -1
- {warp_md-0.1.2 → warp_md-0.1.4}/Cargo.toml +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/LICENSE +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/README.md +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/elements.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/error.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/frame.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/interner.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/lib.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/selection.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-core/src/system.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/correlators/mod.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/correlators/multi_tau.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/correlators/ring.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/executor.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/feature_store.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/lib.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/common.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/conductivity.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/dielectric.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/dipole.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/equipartition.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/grouping.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/hbond.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/ion_pair.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/legacy/mod.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/legacy/param.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/legacy/topol.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/mod.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/msd.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/rotacf.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/structure_factor.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/analysis/water_count.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/mod.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/bond_angle.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/bond_length.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/chain_rg.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/common.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/contour.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/end_to_end.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/mod.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/polymer/persistence.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/rdf.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/rg.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/src/plans/rmsd.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/tests/correlators.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/tests/feature_store.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-engine/tests/trj_analysis_sample.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/src/dcd.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/src/gro.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/src/lib.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/src/pdb.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-io/src/xtc.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/crates/traj-py/src/lib.rs +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/python/warp_md/__init__.py +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/python/warp_md/builder.py +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/python/warp_md/cli.py +0 -0
- {warp_md-0.1.2 → warp_md-0.1.4}/python/warp_md/tests/test_cli_help.py +0 -0
|
@@ -587,11 +587,11 @@ dependencies = [
|
|
|
587
587
|
|
|
588
588
|
[[package]]
|
|
589
589
|
name = "traj-core"
|
|
590
|
-
version = "0.1.
|
|
590
|
+
version = "0.1.4"
|
|
591
591
|
|
|
592
592
|
[[package]]
|
|
593
593
|
name = "traj-engine"
|
|
594
|
-
version = "0.1.
|
|
594
|
+
version = "0.1.4"
|
|
595
595
|
dependencies = [
|
|
596
596
|
"bytemuck",
|
|
597
597
|
"libloading",
|
|
@@ -606,7 +606,7 @@ dependencies = [
|
|
|
606
606
|
|
|
607
607
|
[[package]]
|
|
608
608
|
name = "traj-gpu"
|
|
609
|
-
version = "0.1.
|
|
609
|
+
version = "0.1.4"
|
|
610
610
|
dependencies = [
|
|
611
611
|
"cudarc",
|
|
612
612
|
"traj-core",
|
|
@@ -615,7 +615,7 @@ dependencies = [
|
|
|
615
615
|
|
|
616
616
|
[[package]]
|
|
617
617
|
name = "traj-io"
|
|
618
|
-
version = "0.1.
|
|
618
|
+
version = "0.1.4"
|
|
619
619
|
dependencies = [
|
|
620
620
|
"tempfile",
|
|
621
621
|
"traj-core",
|
|
@@ -624,11 +624,11 @@ dependencies = [
|
|
|
624
624
|
|
|
625
625
|
[[package]]
|
|
626
626
|
name = "traj-kernels"
|
|
627
|
-
version = "0.1.
|
|
627
|
+
version = "0.1.4"
|
|
628
628
|
|
|
629
629
|
[[package]]
|
|
630
630
|
name = "traj-py"
|
|
631
|
-
version = "0.1.
|
|
631
|
+
version = "0.1.4"
|
|
632
632
|
dependencies = [
|
|
633
633
|
"numpy",
|
|
634
634
|
"pyo3",
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
[package]
|
|
2
2
|
name = "traj-engine"
|
|
3
|
-
version = "0.1.
|
|
3
|
+
version = "0.1.4"
|
|
4
4
|
edition = "2021"
|
|
5
5
|
license = "MIT"
|
|
6
6
|
|
|
@@ -8,7 +8,7 @@ license = "MIT"
|
|
|
8
8
|
traj-core = { path = "../traj-core" }
|
|
9
9
|
traj-io = { path = "../traj-io" }
|
|
10
10
|
nalgebra = "0.32"
|
|
11
|
-
traj-gpu = { path = "../traj-gpu"
|
|
11
|
+
traj-gpu = { path = "../traj-gpu" }
|
|
12
12
|
rustfft = "6.2"
|
|
13
13
|
bytemuck = { version = "1.15", features = ["extern_crate_alloc"] }
|
|
14
14
|
serde = { version = "1.0", features = ["derive"] }
|
|
@@ -0,0 +1,13 @@
|
|
|
1
|
+
[package]
|
|
2
|
+
name = "traj-gpu"
|
|
3
|
+
version = "0.1.4"
|
|
4
|
+
edition = "2021"
|
|
5
|
+
license = "MIT"
|
|
6
|
+
|
|
7
|
+
[dependencies]
|
|
8
|
+
traj-core = { path = "../traj-core" }
|
|
9
|
+
traj-kernels = { path = "../traj-kernels" }
|
|
10
|
+
cudarc = { version = "0.19", optional = true, features = ["driver", "nvrtc", "cuda-12040"] }
|
|
11
|
+
|
|
12
|
+
[features]
|
|
13
|
+
cuda = ["cudarc"]
|