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

@Nellatur

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@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.

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