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Description
Hi,
I tried to use block from pyscf in windows subsystem linux. I did
- 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 - cp both serial and parallel versions into the same directory and extract them
- 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 -vgives 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 :)
- installed new version of pyscf by
pip install pyscf
pip install --upgrade pyscf
pip install git+https://github.com/pyscf/dmrgscf - created settings.py in
.../pyscf/dmrgscfby
BLOCKEXE = "/path/to/Block/block.spin_adapted"<- I have changed to the directory ofblock.spin_adapted-1.5.3andblock.spin_adapted-1.5.3-serial
BLOCKEXE_COMPRESS_NEVPT = "/path/to/serially/compiled/Block/block.spin_adapted"<- I have changed to the directory ofblock.spin_adapted-1.5.3andblock.spin_adapted-1.5.3-serial
BLOCKSCRATCHDIR = "/path/to/scratch"<- have set to a directory
MPIPREFIX = "mpirun" - created a
test2.pyas
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() 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.