Add native executor and add dir_guard::ensure_dir_signature in util

Author: lyskov

Cargo.lock

@@ -13,11 +13,13 @@ all = ["docker-tests", "hpc-tests", "high-memory-tests"]
 
 [dependencies]
 anyhow = "1.0.100"
+blake3 = "1.8.2"
 clap = { version = "4.5.51", features = ["derive"] }
 home = "0.5.12"
 paste = "1.0.15"
 shell-escape = "0.1.5"
 strum = { version = "0.27.2", features = ["derive"] }
+which = "8.0.0"
 yansi = "1.0.1"
 
 [target.'cfg(unix)'.dependencies]

Cargo.toml

@@ -0,0 +1,30 @@
+[workspace]
+name = "rfdiffusion"
+version = "0.0.1"
+description = "Pixi environment for https://github.com/RosettaCommons/rc RFdiffusion app"
+# platforms = ["linux-64"]
+platforms = ["linux-64", "osx-64", "osx-arm64", "win-64"]
+channels = ["conda-forge", "pytorch", "dglteam", "nvidia"]
+
+[dependencies]
+python = "==3.9"
+pip = "*"
+
+[tasks]
+install = """
+( rm -rf rfdiffusion-repo-clone ; git clone https://github.com/RosettaCommons/RFdiffusion.git rfdiffusion-repo-clone ) \
+&& pip install \
+	dgl==1.0.2+cu116 -f https://data.dgl.ai/wheels/cu116/repo.html \
+	torch==1.12.1+cu116 --extra-index-url https://download.pytorch.org/whl/cu116 \
+	e3nn==0.3.3 \
+	wandb==0.12.0 \
+	pynvml==11.0.0 \
+	git+https://github.com/NVIDIA/dllogger#egg=dllogger \
+	decorator==5.1.0 \
+	hydra-core==1.3.2 \
+	pyrsistent==0.19.3 \
+&& pip install --no-cache-dir rfdiffusion-repo-clone/env/SE3Transformer \
+&& pip install --no-cache-dir -e rfdiffusion-repo-clone/ --no-deps \
+"""
+
+setup = { depends-on = ["install"] }

assets/pixi/rfdiffusion.toml

@@ -1,5 +1,6 @@
 mod docker;
 mod hpc_container;
+mod native;
 
 use std::path::{Path, PathBuf};
 
@@ -36,7 +37,7 @@ impl Executor {
                 self.execute_with_hpc_container_engine(spec)
             }
 
-            ContainerEngine::None => todo!("ContainerEngine::None"),
+            ContainerEngine::None => self.execute_native(spec),
         }
     }
 

src/executor.rs

@@ -112,7 +112,7 @@ impl Executor {
     }
 
     fn images_root(&self) -> PathBuf {
-        let root = home_dir().unwrap().join(".cache/rosettacommons/rc");
+        let root = home_dir().unwrap().join(".cache/rosettacommons/rc/hpc");
         std::fs::create_dir_all(&root).unwrap();
         root
     }

src/executor/hpc_container.rs

@@ -0,0 +1,34 @@
+use anyhow::Result;
+use anyhow::anyhow;
+use yansi::Paint;
+
+use crate::util::ensure_dir_signature;
+use crate::{ContainerEngine, app::RunSpec, executor::Executor};
+
+impl Executor {
+    pub(super) fn execute_native(&self, _spec: RunSpec) -> Result<()> {
+        assert!(matches!(self.engine, ContainerEngine::None));
+
+        Self::check_if_pixi_is_installed()?;
+
+        let pixi_evn_root = self.working_dir.join(format!("{}.pixi", self.app));
+
+        ensure_dir_signature(&pixi_evn_root, &["qwe", &_spec.image.0], |_d| Ok(()))?;
+
+        //write_signature(&self.root, &hash.to_string())?;
+
+        todo!("ContainerEngine::None")
+    }
+
+    /// Check if Pixi is installed
+    fn check_if_pixi_is_installed() -> Result<()> {
+        match which::which("pixi") {
+            Ok(_) => Ok(()),
+            Err(_) => Err(anyhow!(
+                "Pixi is not installed or not in PATH, please run `{}` to install Pixi or visit {} for more information",
+                "curl -fsSL https://pixi.sh/install.sh | sh".green(),
+                "https://pixi.sh".bright_blue().underline()
+            )),
+        }
+    }
+}

src/executor/native.rs

@@ -1,15 +1,16 @@
 #![allow(unused_imports)]
 
 mod command;
+mod dir_guard;
 mod yansi;
 
-pub use command::Command;
-
-pub use yansi::{Paint, PaintExt};
-
 use std::io::{self, Write};
 use std::time::Duration;
 
+pub use command::Command;
+pub use dir_guard::ensure_dir_signature;
+pub use yansi::{Paint, PaintExt};
+
 #[allow(dead_code)]
 /// Fancy sleep function with a countdown message.
 /// Prints: "{message}... sleeping... {time_left}"