vasp h5 interface

python/solid_dmft/csc_flow.py

@@ -99,7 +99,7 @@ def _full_qe_run(seedname, dft_params, mode):
 
     # runs a full iteration of DFT
     qe_wrapper = lambda calc_type: qe.run(dft_params['n_cores'], calc_type, dft_params['dft_exec'],
-                                          dft_params['mpi_env'], seedname)
+                                          dft_params['mpi_env'], dft_params['mpi_exe'], seedname)
 
     # Initially run an scf calculation
     if mode == 'initial':
@@ -180,15 +180,23 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
     if initial_run:
         assert n_iter_dft == 1
     else:
+        dft_iter_init = vasp.read_dft_iter()
         assert n_iter_dft == 1 or sum_k is not None, 'Sumk object needed to run multiple DFT iterations'
 
     for i in range(n_iter_dft):
         if initial_run:
             vasp_process_id = vasp.run_initial_scf(dft_params['n_cores'], dft_params['dft_exec'],
-                                                   dft_params['mpi_env'])
+                                                   dft_params['mpi_exe'], dft_params['mpi_env'])
         else:
             vasp_process_id = None
             vasp.run_charge_update()
+            dft_iter = vasp.read_dft_iter()
+            mpi.report(f'\nDFT SCF iteration {dft_iter} finished. Running converter:')
+            if not dft_iter == dft_iter_init+i+1:
+                mpi.report(f'DFT iteration number did not increase. Aborting.\n \
+                        DFT iteration {dft_iter} != {dft_iter_init+i+1}')
+                vasp.kill(vasp_process_id)
+                exit()
 
         if dft_params['projector_type'] == 'plo':
             _run_plo_converter(general_params, dft_params)
@@ -222,7 +230,7 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
         sum_k.calc_mu(precision=general_params['prec_mu'])
 
         # Writes out GAMMA file
-        sum_k.calc_density_correction(dm_type='vasp',  kpts_to_write=irred_indices)
+        sum_k.calc_density_correction(dm_type='vasp', kpts_to_write=irred_indices)
 
     return vasp_process_id, irred_indices
 

python/solid_dmft/dft_managers/mpi_helpers.py

@@ -93,6 +93,11 @@ def find_path_to_mpi_command(env_vars, mpi_exe):
     string: absolute path to mpi command
     """
 
+    # first check if mpi_exe is already full path to executable
+    if os.path.isfile(mpi_exe):
+        return mpi_exe
+
+    # otherwise, check if mpi_exe is in PATH
     for path_directory in env_vars.get('PATH').split(os.pathsep):
         if path_directory:
             potential_path = os.path.join(path_directory, mpi_exe)

python/solid_dmft/dft_managers/qe_manager.py

@@ -82,7 +82,7 @@ def _start_with_piping(mpi_exe, mpi_arguments, qe_file_ext, env_vars, seedname):
         subprocess.check_call(mpi_arguments + [seedname], env=env_vars, shell=False)
 
 
-def run(number_cores, qe_file_ext, qe_exec, mpi_profile, seedname):
+def run(number_cores, qe_file_ext, qe_exec, mpi_profile, mpi_exe_param, seedname):
     """
     Starts the VASP child process. Takes care of initializing a clean
     environment for the child process. This is needed so that VASP does not
@@ -111,7 +111,8 @@ def run(number_cores, qe_file_ext, qe_exec, mpi_profile, seedname):
                 env_vars[var_name] = var
 
         # assuming that mpirun points to the correct mpi env
-        mpi_exe = mpi_helpers.find_path_to_mpi_command(env_vars, 'mpirun')
+        mpi_exe = mpi_helpers.find_path_to_mpi_command(env_vars, mpi_exe_param)
+        print('\nMPI executable for QE:', mpi_exe)
 
         if qe_file_ext in ['scf', 'nscf', 'mod_scf', 'bnd']:
             qe_exec += f'pw.x -nk {number_cores}'

python/solid_dmft/dft_managers/vasp_manager.py

@@ -100,7 +100,7 @@ def remove_legacy_projections_suppressed():
     mpi.barrier()
 
 
-def run_initial_scf(number_cores, vasp_command, cluster_name):
+def run_initial_scf(number_cores, vasp_command, mpi_exe_param, cluster_name):
     """
     Starts the VASP child process. Takes care of initializing a clean
     environment for the child process. This is needed so that VASP does not
@@ -134,7 +134,8 @@ def run_initial_scf(number_cores, vasp_command, cluster_name):
                 env_vars[var_name] = var
 
         # assuming that mpirun points to the correct mpi env
-        mpi_exe = mpi_helpers.find_path_to_mpi_command(env_vars, 'mpirun')
+        mpi_exe = mpi_helpers.find_path_to_mpi_command(env_vars, mpi_exe_param)
+        print('\nMPI executable for Vasp:', mpi_exe)
 
         arguments = mpi_helpers.get_mpi_arguments(cluster_name, mpi_exe, number_cores, vasp_command, hostfile)
         vasp_process_id = _fork_and_start_vasp(mpi_exe, arguments, env_vars)
@@ -172,12 +173,17 @@ def run_charge_update():
 
 def read_dft_energy():
     """
-    Reads DFT energy from the last line of Vasp's vasptriqs.h5 or from OSZICAR.
+    Reads DFT energy from the last line of Vasp's OSZICAR or from vasptriqs.h5
     """
-    if os.path.isfile('vasptriqs.h5'):
-        with HDFArchive('vasptriqs.h5', 'r') as h5:
-            dft_energy = h5['triqs/etotal']
-    else:
+    h5_energy = False
+    if os.path.isfile('vaspout.h5'):
+        with HDFArchive('vaspout.h5', 'r') as h5:
+            if 'oszicar' in h5['intermediate/ion_dynamics']:
+                dft_energy = h5['intermediate/ion_dynamics/oszicar'][-1,1]
+                h5_energy = True
+
+    # as backup use OSZICAR file
+    if not h5_energy:
         with open('OSZICAR', 'r') as file:
             nextline = file.readline()
             while nextline.strip():
@@ -187,6 +193,27 @@ def read_dft_energy():
 
     return dft_energy
 
+def read_dft_iter():
+    """
+    Reads DFT iteration number from the last line of the OSZICAR or from Vasp's vasptriqs.h5
+    """
+    h5_iter = False
+    if os.path.isfile('vaspout.h5'):
+        with HDFArchive('vaspout.h5', 'r') as h5:
+            if 'oszicar' in h5['intermediate/ion_dynamics']:
+                dft_iter = int(h5['intermediate/ion_dynamics/oszicar'][-1,0])
+                h5_iter = True
+
+    # as backup use OSZICAR file
+    if not h5_iter:
+        with open('OSZICAR', 'r') as file:
+            nextline = file.readline()
+            while nextline.strip():
+                line = nextline
+                nextline = file.readline()
+        dft_iter = int(line.split()[1])
+
+    return dft_iter
 
 def read_irred_kpoints(kpts):
     """ Reads the indices of the irreducible k-points from the OUTCAR. """

python/solid_dmft/io_tools/default.toml

@@ -182,6 +182,7 @@ with_fock = false
 dft_code = "<none>"
 dft_exec = "vasp_std"
 mpi_env = "default"
+mpi_exe = "mpirun"
 n_cores = "<none>"
 n_iter = 4
 n_iter_first = "<dft.n_iter>"