Merge pull request autoatml#161 from naik-aakash/include_autoplex_docker

Include autoplex docker
naik-aakash · Oct 22, 2024 · a3be095 · a3be095
2 parents 2d3cd15 + b8cb69a
commit a3be095
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Showing 3 changed files with 19 additions and 7 deletions.
diff --git a/Dockerfile b/Dockerfile
@@ -58,3 +58,15 @@ RUN curl -fsSL https://www.mtg.msm.cam.ac.uk/files/airss-0.9.3.tgz -o /opt/airss
 
 # Add Buildcell to PATH
 ENV PATH="${PATH}:/opt/airss/bin"
+
+# Set the working directory
+WORKDIR /workspace
+
+# Copy the current directory contents into the container at /workspace
+COPY . /workspace
+
+# Install autoplex
+RUN uv pip install .[strict,docs]
+
+# Set the default command to bash
+CMD ["bash"]
diff --git a/tests/rss/test_buildcell_jobs.py b/tests/rss/test_buildcell_jobs.py
@@ -63,7 +63,7 @@ def test_output_from_scratch(memory_jobstore):
                               output_file_name='random_structs.extxyz',
                               buildcell_options={'VARVOL': 20,
                                                  'SYMMOPS':'1-2'},
-                              num_processes=4).make()
+                              num_processes=2).make()
 
     responses = run_locally(job, ensure_success=True, create_folders=True, store=memory_jobstore)
     assert Path(job.output.resolve(memory_jobstore)).exists()
@@ -83,7 +83,7 @@ def test_output_from_cell_seed(test_dir, memory_jobstore):
     test_files_dir = test_dir / "data/SiO2.cell"
     job = RandomizedStructure(struct_number=3,
                               cell_seed_path=test_files_dir,
-                              num_processes=3).make()
+                              num_processes=2).make()
 
     responses = run_locally(job, ensure_success=True, create_folders=True, store=memory_jobstore)
     assert Path(job.output.resolve(memory_jobstore)).exists()

diff --git a/tests/rss/test_rss.py b/tests/rss/test_rss.py
@@ -31,7 +31,7 @@ def test_gap_rss(test_dir, memory_jobstore):
                 stress_tol=0.1,
                 Hookean_repul=False,
                 write_traj=True,
-                num_processes_rss=4,
+                num_processes_rss=2,
                 device="cpu",
                 isol_es={14: -0.84696938})
 
@@ -77,7 +77,7 @@ def test_gap_rss(test_dir, memory_jobstore):
 #                 stress_tol=0.1,
 #                 Hookean_repul=False,
 #                 write_traj=True,
-#                 num_processes_rss=4,
+#                 num_processes_rss=2,
 #                 device="cpu",
 #                 isol_es={14: -0.84696938})
 
@@ -123,7 +123,7 @@ def test_nequip_rss(test_dir, memory_jobstore):
                 stress_tol=0.1,
                 Hookean_repul=False,
                 write_traj=True,
-                num_processes_rss=4,
+                num_processes_rss=2,
                 device="cpu",
                 isol_es={14: -0.84696938})
 
@@ -169,7 +169,7 @@ def test_m3gnet_rss(test_dir, memory_jobstore):
                 stress_tol=0.1,
                 Hookean_repul=False,
                 write_traj=True,
-                num_processes_rss=4,
+                num_processes_rss=2,
                 device="cpu",
                 isol_es={14: -0.84696938})
 
@@ -215,7 +215,7 @@ def test_mace_rss(test_dir, memory_jobstore):
                 stress_tol=0.1,
                 Hookean_repul=False,
                 write_traj=True,
-                num_processes_rss=4,
+                num_processes_rss=2,
                 device="cpu",
                 isol_es={14: -0.84696938})