Skip to content

raise OSError("no file with expected extension") in runnning DMRG from PySCF #58

Description

@Nellatur

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 :)

  1. installed new version of pyscf by
    pip install pyscf
    pip install --upgrade pyscf
    pip install git+https://github.com/pyscf/dmrgscf
  2. 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"
  3. 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()
  4. 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.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions