From 3c1951b4e277943fa168a879b7a54cf1a898845c Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 22 Sep 2023 13:12:17 -0500 Subject: [PATCH] better progress output --- bin/qp_convert_h5_to_ezfio | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index c2fde5b1..fabe7b0a 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -150,6 +150,7 @@ def flatten(l): return res def save_array_do(ezfioname,subdir,data,chunksize=16384): + print(f'writing {ezfioname}/{subdir}') dims = list(reversed(data.shape)) rank = len(dims) flatdata = data.reshape(-1) @@ -166,7 +167,7 @@ def save_array_do(ezfioname,subdir,data,chunksize=16384): #f.write((chunksize*'{:24.15E}\n').format(*flatdata[i*chunksize:(i+1)*chunksize]).encode()) #f.write(fmtstring.format(*flatdata[i*chunksize:(i+1)*chunksize]).encode()) f.write((''.join("%24.15E\n" % xi for xi in flatdata[i*chunksize:(i+1)*chunksize])).encode()) - print(f'{100.*i/(dim_max//chunksize):7.3f}% complete') + print(f'{100.*i/(dim_max//chunksize):7.3f}% complete',end='\r') rem = dim_max%chunksize if rem: f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode()) @@ -1126,6 +1127,7 @@ def convert_kpts(filename,qph5path,qmcpack=True): # dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist() # ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0) #dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist() + print('reading ao_two_e_ints/df_ao_integrals') dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()] save_array_do(filename,'ao_two_e_ints/df_ao_integrals_complex',dfao_reim) #ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)