Added vasp sets and jobs + ccsd workflow.

pyproject.toml

@@ -7,7 +7,7 @@ name = "pycc4s"
 description = ""
 version = "0.1.0"
 authors = [{name = "David Waroquiers", email = "david.waroquiers@gmail.com"}]
-requires-python = '>="3.8"'
+requires-python = '>=3.8'
 dependencies = [
     "monty>=2022.4.26",
     "pyyaml>=6.0",

src/pycc4s/workflows/flows/__init__.py

@@ -0,0 +1 @@
+"""Jobflow flows for pycc4s."""

src/pycc4s/workflows/flows/core.py

@@ -0,0 +1,84 @@
+"""Core module for cc4s flows."""
+
+
+from dataclasses import dataclass, field
+
+from atomate2.vasp.jobs.base import BaseVaspMaker
+from atomate2.vasp.jobs.core import NonSCFMaker, StaticMaker
+from jobflow import Flow, Maker
+
+from pycc4s.workflows.jobs.base import BaseCC4SMaker
+from pycc4s.workflows.jobs.core import CoupledClusterCC4SMaker
+from pycc4s.workflows.sets.vasp import (
+    NonSCFHFNOsSetGenerator,
+    NonSCFHFSetGenerator,
+    NonSCFMP2CBSSetGenerator,
+    NonSCFMP2NOsSetGenerator,
+    StaticHFSetGenerator,
+    VaspDumpCc4sFilesGenerator,
+)
+
+
+@dataclass
+class CoupledClusterMaker(Maker):
+    """Maker for coupled cluster flow."""
+
+    name: str = "Coupled Cluster"
+    dft_static_maker: BaseVaspMaker = field(default_factory=StaticMaker)
+    hf_static_maker: BaseVaspMaker = field(
+        default=StaticMaker(input_set_generator=StaticHFSetGenerator())
+    )
+    hf_nonscf_maker: BaseVaspMaker = field(
+        default=NonSCFMaker(input_set_generator=NonSCFHFSetGenerator())
+    )
+    mp2_cbs_maker: BaseVaspMaker = field(
+        default=NonSCFMaker(input_set_generator=NonSCFMP2CBSSetGenerator())
+    )
+    mp2_nos_maker: BaseVaspMaker = field(
+        default=NonSCFMaker(input_set_generator=NonSCFMP2NOsSetGenerator())
+    )
+    hf_nos_maker: BaseVaspMaker = field(
+        default=NonSCFMaker(input_set_generator=NonSCFHFNOsSetGenerator())
+    )
+    cc4s_generation_maker: BaseVaspMaker = field(
+        default=NonSCFMaker(input_set_generator=VaspDumpCc4sFilesGenerator())
+    )
+    coupled_cluster_cc4s_maker: BaseCC4SMaker = field(default=CoupledClusterCC4SMaker())
+
+    def make(self, structure):
+        """Return a coupled cluster flow."""
+        dft_job = self.dft_static_maker.make(structure)
+        hf_job = self.hf_static_maker.make(
+            structure, prev_vasp_dir=dft_job.output.dir_name
+        )
+        hf_diag_job = self.hf_nonscf_maker.make(
+            structure, prev_vasp_dir=hf_job.output.dir_name
+        )
+        mp2_cbs_job = self.mp2_cbs_maker.make(
+            structure, prev_vasp_dir=hf_diag_job.output.dir_name
+        )
+        mp2_nos_job = self.mp2_nos_maker.make(
+            structure, prev_vasp_dir=mp2_cbs_job.output.dir_name
+        )
+        hf_nos_job = self.hf_nos_maker.make(
+            structure, prev_vasp_dir=mp2_nos_job.output.dir_name
+        )
+        cc4s_gen_job = self.cc4s_generation_maker.make(
+            structure, prev_vasp_dir=hf_nos_job.output.dir_name
+        )
+        cc4s_job = self.coupled_cluster_cc4s_maker.make(
+            structure, prev_dor=cc4s_gen_job.output.dir_name
+        )
+        return Flow(
+            [
+                dft_job,
+                hf_job,
+                hf_diag_job,
+                mp2_cbs_job,
+                mp2_nos_job,
+                hf_nos_job,
+                cc4s_gen_job,
+                cc4s_job,
+            ],
+            output=cc4s_job.output,
+        )

src/pycc4s/workflows/jobs/core.py

@@ -11,7 +11,7 @@
 
 
 @dataclass
-class CoupledClusterMaker(BaseCC4SMaker):
+class CoupledClusterCC4SMaker(BaseCC4SMaker):
     """Maker for cc4s jobs."""
 
     input_set_generator: CoupledClusterGenerator = CoupledClusterGenerator()

src/pycc4s/workflows/jobs/vasp.py

@@ -0,0 +1 @@
+"""Module for vasp jobs."""