How do you install `gdma`?

1

I wanted to follow up on

conda install psi4 -c psi4 comes with gdma already installed and compiled in. psi4 --test should show “PASSED” for the gdma test.

Is this still the case? Whenever I run psi4 --test, the pytests for GDMA are skipped. I’m trying to get the following input.dat script running (via psi4 input.dat):

memory 500 MiB

molecule mol {
  noreorient
  nocom
  0 1
  C -1.017580844 -0.053063168 -0.006955938
  C  0.446622115  0.257789494  0.010663968
  O  1.226337855 -0.806152758 -0.457436486
  H  2.166084161 -0.614310650 -0.169656010
  H -1.301113426 -0.582492798  0.937983933
  H -1.613834557  0.870671227 -0.014850699
  H  0.724742192  1.169377602 -0.548075753
  H -1.335308292 -0.715752205 -0.830828962
  H  0.704050797  0.473933256  1.079155947
}

set {
  basis def2-SVP
  
  # GDMA options
  gdma_limit    2
  gdma_multipole_units AU
  gdma_radius   ['C', 0.53, 'N', 0.53, 'H', 0.53]
  gdma_switch   4.0
  
  }
optimize('pbe0')

# Calculate the wavefunction
energy, wfn = energy('pbe0', return_wfn=True)

# Run GDMA
gdma(wfn)

# Save final geometry
mol.save_xyz_file('final-geometry.xyz', 1)

# Get GDMA results
dma_distributed = variable("DMA DISTRIBUTED MULTIPOLES")
dma_total = variable("DMA TOTAL MULTIPOLES")

However, even after following the error message (conda install -c conda-forge gdma), I still get the following error:

Traceback (most recent call last):
  File "/opt/anaconda3/envs/p4env/bin/psi4", line 387, in <module>
    exec(content)
  File "<string>", line 42, in <module>
  File "/opt/anaconda3/envs/p4env/lib/python3.12/site-packages/psi4/driver/driver.py", line 1809, in gdma
    raise ModuleNotFoundError('Python module gdma not found. Solve by installing it: `conda install -c conda-forge gdma` or recompile with `-DENABLE_gdma`')

ModuleNotFoundError: Python module gdma not found. Solve by installing it: `conda install -c conda-forge gdma` or recompile with `-DENABLE_gdma`

Printing out the relevant lines from the Psithon --> Python processed input file:
    core.set_global_option("GDMA_MULTIPOLE_UNITS", "AU")
    core.set_global_option("GDMA_RADIUS", ['C', 0.53, 'N', 0.53, 'H', 0.53])
    core.set_global_option("GDMA_SWITCH", 4.0)
    optimize('pbe0')
    energy, wfn = energy('pbe0', return_wfn=True)
--> gdma(wfn)
    mol.save_xyz_file('final-geometry.xyz', 1)
    dma_distributed = variable("DMA DISTRIBUTED MULTIPOLES")
    dma_total = variable("DMA TOTAL MULTIPOLES")
    print("DMA DISTRIBUTED MULTIPOLES:")
    print(dma_distributed)


!----------------------------------------------------------------------------------!
!                                                                                  !
!  Python module gdma not found. Solve by installing it: `conda install -c conda-  !
!     forge gdma` or recompile with `-DENABLE_gdma`                                !
!                                                                                  !
!----------------------------------------------------------------------------------!
2

Nowadays, you should get psi4 from conda-forge conda install psi4 pygdma -c conda-forge. Also, now we use a python module for gdma so it’s runtime-optional, and you install it separately, as above. Before, it was a compile-time optional C library and so was already compiled in.

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