Merge pull request #273 from naik-aakash/raise_informative_actions

Raise informative errors on missing non-python dependencies when invoked

Dockerfile

@@ -74,8 +74,9 @@ RUN curl -fsSL https://download.lammps.org/tars/lammps.tar.gz -o /opt/lammps.tar
      && make install-python \
      && cmake --build . --target clean
 
-# Add LAMMPS to PATH
+# Add LAMMPS to PATH and Shared LAMMPS library to LD_LIBRARY_PATH
 ENV PATH="${PATH}:/root/.local/bin"
+ENV LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:/root/.local/lib"
 
 # Set the working directory
 WORKDIR /workspace

src/autoplex/data/rss/jobs.py

@@ -7,9 +7,12 @@
 from dataclasses import dataclass
 from multiprocessing import Pool
 from pathlib import Path
+from shutil import which
 from subprocess import run
 from typing import TYPE_CHECKING
 
+from monty.dev import requires
+
 if TYPE_CHECKING:
     from pymatgen.core import Structure
 
@@ -69,6 +72,13 @@ class RandomizedStructure(Maker):
     fragment_file: str | None = None
     fragment_numbers: list[str] | None = None
 
+    @requires(
+        which("buildcell"),
+        "RSS flows requires the executable 'buildcell' to be in PATH. "
+        "Please follow the instructions in the autoplex documentation to install "
+        "the AIRSS library and add it to PATH. Link to the documentation:"
+        " https://autoatml.github.io/autoplex/user/index.html#enabling-rss-workflows",
+    )
     @job
     def make(self):
         """Maker to create random structures by buildcell."""

src/autoplex/data/rss/utils.py

@@ -407,6 +407,27 @@ def process_rss(
     elif mlip_type == "J-ACE":
         from ase.calculators.lammpslib import LAMMPSlib
 
+        try:
+            from lammps import lammps
+
+            lmp = lammps()
+            if "ML-PACE" not in lmp.installed_packages:
+                raise RuntimeError(
+                    "To use RSS flow with J-ACE potential, it needs LAMMPS compiled with"
+                    "lammps-user-pace library. ML-PACE is not found in the current LAMMPS binary installation."
+                    "Please follow the instructions in the autoplex documentation to install"
+                    "LAMMPS with the required packages. Link to the documentation: "
+                    " https://autoatml.github.io/autoplex/user/index.html#lammps-installation"
+                )
+        except Exception as exc:
+            raise RuntimeError(
+                "To use RSS flow with J-ACE potential, it needs LAMMPS compiled with"
+                "python bindings and lammps-user-pace. Please follow the instructions in"
+                "the autoplex documentation to install LAMMPS with the required packages. "
+                "Link to the documentation:"
+                " https://autoatml.github.io/autoplex/user/index.html#lammps-installation"
+            ) from exc
+
         ace_label = os.path.join(mlip_path, "acemodel.yace")
         ace_json = os.path.join(mlip_path, "acemodel.json")
         ace_table = os.path.join(mlip_path, "acemodel_pairpot.table")

src/autoplex/fitting/common/utils.py

@@ -14,6 +14,8 @@
 from pathlib import Path
 from typing import TYPE_CHECKING
 
+from monty.dev import requires
+
 if TYPE_CHECKING:
     from pymatgen.core import Structure
 
@@ -253,6 +255,23 @@ def gap_fitting(
     }
 
 
+@requires(
+    (
+        subprocess.run(
+            'julia -e "using Pkg; println(haskey(Pkg.dependencies(), '
+            'Base.UUID(\\"3b96b61c-0fcc-4693-95ed-1ef9f35fcc53\\")))"',
+            shell=True,
+            capture_output=True,
+            text=True,
+            check=False,
+        ).stdout.strip()
+    )
+    == "true",
+    "J-ACE fitting requires the executable 'julia' and ACEPotentials.jl v0.6.7 library to be in PATH. "
+    "Please follow the instructions in the autoplex documentation to install the required julia dependencies "
+    "and add them to PATH. Link to the documentation:"
+    " https://autoatml.github.io/autoplex/user/index.html#standard-installation",
+)
 def jace_fitting(
     db_dir: str | Path,
     path_to_default_hyperparameters: Path | str = MLIP_RSS_DEFAULTS_FILE_PATH,