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sanshar / Block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
GNU General Public License v3.0
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raise OSError("no file with expected extension") in runnning DMRG from PySCF #58

Open Nellatur opened 3 years ago

Nellatur commented 3 years ago

Hi,

I tried to use block from pyscf in windows subsystem linux. I did 1) download binary versions of block1.5 (both serial and parallel, I only want to use the serial at this stage）from https://sanshar.github.io/Block/build.html 2) cp both serial and parallel versions into the same directory and extract them 3) installed boost 1.5 by sudo apt-get purge libboost-all-dev sudo apt-get install libboost1.55-all up to this stage, ./block.spin_adapted-1.5.3-serial -v gives me version and copyright information.

and by https://github.com/sanshar/Block/blob/master/README_Examples/FCIDUMP and https://github.com/sanshar/Block/blob/master/README_Examples/1/input.dat at the same directory as the binary files, with ./block.spin_adapted-1.5.3-serial input.dat the program starts to work :)

4) installed new version of pyscf by pip install pyscf pip install --upgrade pyscf pip install git+https://github.com/pyscf/dmrgscf 5) created settings.py in .../pyscf/dmrgscf by BLOCKEXE = "/path/to/Block/block.spin_adapted" <- I have changed to the directory of block.spin_adapted-1.5.3 and block.spin_adapted-1.5.3-serial BLOCKEXE_COMPRESS_NEVPT = "/path/to/serially/compiled/Block/block.spin_adapted" <- I have changed to the directory of block.spin_adapted-1.5.3 and block.spin_adapted-1.5.3-serial BLOCKSCRATCHDIR = "/path/to/scratch" <- have set to a directory MPIPREFIX = "mpirun" 6) created a test2.py as from pyscf import gto, scf, dmrgscf mf = gto.M(atom='C 0 0 0; C 0 0 1', basis='ccpvdz').apply(scf.RHF).run() mc = dmrgscf.dmrgci.DMRGSCF(mf, 6, 6) mc.run() 7) python test2.py, it led to

Traceback (most recent call last): File "test2.py", line 1, in <module> from pyscf import gto, scf, dmrgscf File "/home/username/anaconda3/lib/python3.7/site-packages/pyscf/dmrgscf/__init__.py", line 106, in <module> from pyscf.dmrgscf import dmrgci File "/home/username/anaconda3/lib/python3.7/site-packages/pyscf/dmrgscf/dmrgci.py", line 41, in <module> libunpack = lib.load_library('libicmpspt') File "/home/username/anaconda3/lib/python3.7/site-packages/pyscf/lib/misc.py", line 68, in load_library return numpy.ctypeslib.load_library(libname, _loaderpath) File "/home/username/anaconda3/lib/python3.7/site-packages/numpy/ctypeslib.py", line 155, in load_library raise OSError("no file with expected extension")

I am wondering where I made the mistake? I don't think I have configurated openmpi, since I would like to run with a single core.