new upcoming VASP hdf5 support capability

.github/workflows/build.yml

@@ -103,8 +103,9 @@ jobs:
       env:
         CC: ${{ matrix.cc }}
         CXX: ${{ matrix.cxx }}
+        TRIQS_BRANCH: ${{ github.event_name == 'pull_request' && github.base_ref || github.ref_name }}
       run: |
-        git clone https://github.com/TRIQS/triqs --branch unstable
+        git clone https://github.com/TRIQS/triqs --branch $TRIQS_BRANCH
         mkdir triqs/build && cd triqs/build
         cmake .. -DBuild_Tests=OFF -DCMAKE_INSTALL_PREFIX=$HOME/install
         make -j1 install VERBOSE=1

python/triqs_dft_tools/converters/plovasp/elstruct.py

@@ -90,17 +90,11 @@ def __init__(self, vasp_data):
 
 # FIXME: Reading from EIGENVAL is obsolete and should be
 #        removed completely.
-#        if not vasp_data.eigenval.eigs is None:
-        if False:
+        if vasp_data.eigenval.eigs is not None:
             print("eigvals from EIGENVAL")
             self.eigvals = vasp_data.eigenval.eigs
             self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
-
-            nk_eig = vasp_data.eigenval.nktot
-            assert nk_eig == self.nktot, "PLOCAR is inconsistent with EIGENVAL (number of k-points)"
-
-# Check that the number of band is the same in PROJCAR and EIGENVAL
-            assert nb_plo == self.nband, "PLOCAR is inconsistent with EIGENVAL (number of bands)"
+            self.efermi = vasp_data.doscar.efermi
         else:
             print("eigvals from LOCPROJ")
             self.eigvals = vasp_data.plocar.eigs
@@ -151,7 +145,7 @@ def debug_density_matrix(self):
 
 # Spin factor
         sp_fac = 2.0 if ns == 1 and self.nc_flag == False else 1.0
-        
+
         if self.nc_flag == False:
             den_mat = np.zeros((ns, nproj, nproj), dtype=float)
             overlap = np.zeros((ns, nproj, nproj), dtype=float)
@@ -184,9 +178,9 @@ def debug_density_matrix(self):
                         out += "    "
                         out += ''.join(map("{0:12.7f}".format, dov))
                         print(out)
-                    
-                    
-                    
+
+
+
         else:
             print("!! WARNING !! Non Collinear Routine")
             den_mat = np.zeros((ns, nproj, nproj), dtype=float)

python/triqs_dft_tools/converters/plovasp/sc_dmft.py

@@ -72,22 +72,26 @@ def is_vasp_running(vasp_pid):
     pid_exists = mpi.bcast(pid_exists)
     return pid_exists
 
+
 def get_dft_energy():
     """
-    Reads energy from the last line of OSZICAR.
+    Reads DFT energy from the last line of Vasp's OSZICAR or from vasptriqs.h5
     """
-    with open('OSZICAR', 'r') as f:
-        nextline = f.readline()
-        while nextline.strip():
-            line = nextline
-            nextline = f.readline()
-#            print "OSZICAR: ", line[:-1]
+    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
 
-    try:
+    # as backup use OSZICAR file
+    if not h5_energy:
+        with open('OSZICAR', 'r') as file:
+            nextline = file.readline()
+            while nextline.strip():
+                line = nextline
+                nextline = file.readline()
         dft_energy = float(line.split()[2])
-    except ValueError:
-        print("Cannot read energy from OSZICAR, setting it to zero")
-        dft_energy = 0.0
 
     return dft_energy
 
@@ -98,9 +102,8 @@ class bcolors:
     YELLOW = '\033[93m'
     RED = '\033[91m'
     ENDC = '\033[0m'
-#
+
 # Main self-consistent cycle
-#
 def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
     """
     """
@@ -117,15 +120,14 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
         mpi.barrier()
         while is_vasp_lock_present():
             time.sleep(1)
-#            if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC
+            if debug: print(bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC)
             if not is_vasp_running(vasp_pid):
                 mpi.report("  VASP stopped")
                 vasp_running = False
                 break
 
-# Tell VASP to stop if the maximum number of iterations is reached
-
-
+        # Tell VASP to stop if the maximum number of iterations is reached
+
         if debug: print(bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC)
         err = 0
         exc = None
@@ -161,7 +163,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
         # electron.F around line 644
         iter_dft = 0
 
-        if vasp_version == 'standard':
+        if vasp_version == 'standard' or vasp_version == 'ncl':
             copyfile(src='GAMMA',dst='GAMMA_recent')
         while iter_dft < n_iter_dft:
             # insert recalculation of GAMMA here
@@ -190,7 +192,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
                     vasp_running = False
                     break
             iter_dft += 1
-            if vasp_version == 'standard':
+            if vasp_version == 'standard' or vasp_version == 'ncl':
                 copyfile(src='GAMMA_recent',dst='GAMMA')
         iter += 1
         if iter == n_iter:
@@ -253,8 +255,8 @@ def main():
     except KeyError:
         vasp_version = 'standard'
 
-    if vasp_version != 'standard' and vasp_version != 'no_gamma_write':
-        raise Exception('vasp_version has to be standard or no_gamma_write')
+    #if vasp_version != 'standard' and vasp_version != 'no_gamma_write':
+    #    raise Exception('vasp_version has to be standard or no_gamma_write')
 
 #    if len(sys.argv) > 1:
 #        vasp_path = sys.argv[1]