remove aimd wf

atomate/common/powerups.py

@@ -1,4 +1,3 @@
-<<<<<<< HEAD
 """
 This module defines general powerups that can be used for all workflows
 """
@@ -319,40 +318,3 @@ def powerup_by_kwargs(
         if not found:
             raise RuntimeError(f"Could not find powerup {name}.")
     return original_wf
-=======
-from typing import Dict, Any, Optional
-
-from fireworks import Workflow
-from atomate.utils.utils import get_fws_and_tasks
-
-
-def update_firetask(
-    original_wf: Workflow,
-    update_params: Dict[str, Any],
-    task_name_constraint: str,
-    fw_name_constraint: Optional[str] = None,
-) -> Workflow:
-    """
-    General powerup for arbitrary updates to a Firetask.
-
-    Args:
-        original_wf: The original workflow.
-        update_params: A dictionary of the keyword arguments to update.
-        task_name_constraint: Only apply changes to the Firetasks where the
-            Firetask class name contains this string.
-        fw_name_constraint: Only apply changes to Fireworks where the Firework
-            name contains this substring.
-
-    Returns:
-       Workflow
-    """
-    idx_list = get_fws_and_tasks(
-        original_wf,
-        fw_name_constraint=fw_name_constraint,
-        task_name_constraint=task_name_constraint,
-    )
-    for idx_fw, idx_t in idx_list:
-        original_wf.fws[idx_fw].tasks[idx_t].update(update_params)
-
-    return original_wf
->>>>>>> bd235a73 (Add powerup for updating any firetask)

atomate/vasp/fireworks/core.py

@@ -64,10 +64,6 @@ def __init__(
         db_file=DB_FILE,
         force_gamma=True,
         job_type="double_relaxation_run",
-<<<<<<< HEAD
-=======
-#        max_force_threshold=RELAX_MAX_FORCE,
->>>>>>> c012f5fb (ARC AIMD)
         auto_npar=">>auto_npar<<",
         half_kpts_first_relax=HALF_KPOINTS_FIRST_RELAX,
         parents=None,
@@ -103,24 +99,15 @@ def __init__(
             and job_type == "double_relaxation"
         ):
             warnings.warn(
-<<<<<<< HEAD
                 f"A double relaxation run might not be appropriate with ISIF {vasp_input_set.incar['ISIF']}"
             )
-=======
-                "A double relaxation run might not be appropriate with ISIF {}".format(
-                    vasp_input_set.incar["ISIF"]))
->>>>>>> 23b88a18 (Tidy docstrings)
 
         t = []
         t.append(WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set))
         t.append(
             RunVaspCustodian(
                 vasp_cmd=vasp_cmd,
                 job_type=job_type,
-<<<<<<< HEAD
-=======
-#                max_force_threshold=max_force_threshold,
->>>>>>> c012f5fb (ARC AIMD)
                 ediffg=ediffg,
                 auto_npar=auto_npar,
                 half_kpts_first_relax=half_kpts_first_relax,
@@ -153,26 +140,11 @@ def __init__(
         **kwargs,
     ):
         """
-<<<<<<< HEAD
         Structure optimization using the SCAN metaGGA functional. If this Firework is
         initialized with no parents, it will perform a GGA optimization of the provided
         structure using the PBESol functional. This GGA-relaxed structure is intended
         to be passed to a second instance of this Firework for optimization with SCAN.
         (see workflow definition in metagga_optimization.yaml)
-=======
-        Structure optimization using the SCAN metaGGA functional.
-
-        This workflow performs a 3-step optmization. The first step ('relax1')
-        is a conventional GGA run relaxation that initializes the geometry and
-        calculates the bandgap of the structure. The bandgap is used to update
-        the KSPACING parameter, which sets the appropriate number of k-points
-        for the structure. The second step ('.relax2') is a static GGA
-        calculation that computes wavefunctions using the updated number of
-        k-points. The third step ('relax3') is a SCAN relaxation.
-
-        By default, .relax1 and .relax2 are force converged with
-        EDIFFG = -0.05, and .relax3 is force converged with EDIFFG=-0.02.
->>>>>>> 23b88a18 (Tidy docstrings)
 
         Args:
             structure (Structure): Input structure. Note that for prev_calc_loc jobs, the structure
@@ -216,7 +188,6 @@ def __init__(
                  is not supported by this InputSet."
             )
 
-<<<<<<< HEAD
         if prev_calc_dir:
             has_previous_calc = True
             # Copy the CHGCAR from previous calc directory (usually PBE)
@@ -247,59 +218,6 @@ def __init__(
             raise UserWarning(
                 "You specified prev_calc_loc but did not provide a parent Firework. Set "
                 "parents and try again."
-=======
-        t = []
-        # write the VASP input files based on MPScanRelaxSet
-        t.append(WriteVaspFromIOSet(structure=structure,
-                                    vasp_input_set=orig_input_set
-                                    )
-                 )
-
-        # pass the CalcLoc so that CopyFilesFromCalcLoc can find the directory
-        t.append(PassCalcLocs(name=name))
-
-        # Copy the pre-compiled VdW kernel for VASP, if required
-        if orig_input_set.vdw is not None:
-            t.append(CopyFiles(from_dir=vdw_kernel_dir))
-
-        # Copy original inputs with the ".orig" suffix
-        t.append(
-            CopyFilesFromCalcLoc(
-                calc_loc=True,
-                name_append=".orig",
-                exclude_files=["vdw_kernel.bindat", "FW.json", "FW--*"],
-            )
-        )
-
-        # Update the INCAR for the GGA preconditioning step
-        # Disable writing the WAVECAR because the no. of k-points will likely
-        # change before the next step in the calculation
-        pre_opt_settings = {"_set": {"METAGGA": None,
-                                     "EDIFFG": -0.05,
-                                     "LWAVE": False}}
-
-        # Disable vdW for the precondition step
-        if orig_input_set.incar.get("LUSE_VDW", None):
-            pre_opt_settings.update({"_unset": {"LUSE_VDW": True,
-                                                "BPARAM": 15.7}})
-
-        t.append(ModifyIncar(incar_dictmod=pre_opt_settings))
-
-        # Run the GGA .relax1 step
-        t.append(RunVaspCustodian(vasp_cmd=vasp_cmd,
-                                  job_type="normal_no_backup",
-                                  gzip_output=False
-                                  )
-                 )
-
-        # Copy GGA outputs with '.relax1' suffix
-        # by the subsequent UpdateScanRelaxBandgap Firetask
-        t.append(
-            CopyFilesFromCalcLoc(
-                calc_loc=True,
-                name_append=".relax1",
-                exclude_files=["vdw_kernel.bindat", "FW.json", "FW--*", "*.orig"],
->>>>>>> 23b88a18 (Tidy docstrings)
             )
 
         if has_previous_calc: