unable to install on ubuntu

[patrashantigopal]

dabu@RES-SHANTIPA:/mnt/c/Windows/System32$ curl -O "https://vergil.chemistry.gatech.edu/download/Psi4conda-latest-py35-Windows-x86_64.sh"
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0Warning: Failed to create the file Psi4conda-latest-py35-Windows-x86_64.sh:
Warning: Permission denied
100 246 100 246 0 0 710 0 --:--:-- --:--:-- --:--:-- 710
curl: (23) Failed writing body (0 != 246)

[loriab]

That's because there's no longer a py35 among the "latest" release. I'm retiring those docs. Please follow the commands at https://admiring-tesla-08529a.netlify.com/installs/v13/ (linked off "Downloads" from psicode.org). You'll want to select Linux/Installer/"Stable Release".

Thanks for pointing out ways we're leading people astray.

[patrashantigopal]

I want to download windows WSL

[loriab]

Ah, then choose the "Windows WSL" button instead (I forgot that "Ubuntu") could mean both. The binaries are actually identical btwn Linux and WSL.

[patrashantigopal]

dabu@RES-SHANTIPA:/mnt/c/Windows/System32$ curl "https://vergil.chemistry.gatech.edu/psicode-download/Psi4conda-1.3-py36-WindowsWSL-x86_64.sh" -o Psi4conda-1.3-py36-WindowsWSL-x86_64.sh --keepalive-time 2
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0Warning: Failed to create the file Psi4conda-1.3-py36-WindowsWSL-x86_64.sh:
Warning: Permission denied
0 515M 0 3759 0 0 6382 0 23:31:28 --:--:-- 23:31:28 6371
curl: (23) Failed writing body (0 != 3759)

[susilehtola]

@patrashantigopal your problem is that you're trying to write to a directory that you don't have permissions to.

[patrashantigopal]

can I write it in another directory something like

c/Users/shantigp/projects

[patrashantigopal]

dabu@RES-SHANTIPA:/mnt/c/Users/shantigp/projects$ curl "https://vergil.chemistry.gatech.edu/psicode-download/Psi4conda-1.3-py36-Linux-x86_64.sh" -o Psi4conda-1.3-py36-Linux-x86_64.sh --keepalive-time 2
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
100 515M 100 515M 0 0 4751k 0 0:01:51 0:01:51 --:--:-- 4323k

[patrashantigopal]

Please look at the test result now:

(base) dabu@RES-SHANTIPA:/mnt/c/Users/shantigp/projects/psi4conda/bin$ psi4 --test
numpy.ufunc size changed, may indicate binary incompatibility. Expected 192 from C header, got 216 from PyObject
================================================= test session starts ==================================================
platform linux -- Python 3.6.8, pytest-4.3.0, py-1.8.0, pluggy-0.9.0 -- /mnt/c/Users/shantigp/projects/psi4conda/bin/python
cachedir: .pytest_cache
rootdir: /mnt/c/Users/shantigp/projects/psi4conda, inifile:
collected 1024 items / 1002 deselected / 22 selected

../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_gdma PASSED [ 4%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_mrcc SKIPPED [ 9%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_chemps2 PASSED [ 13%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_dftd3 FAILED [ 18%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_libefp LIBEFP: parameters for fragment "NH3" are already loaded
PASSED [ 22%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_pcmsolver PASSED [ 27%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_erd SKIPPED [ 31%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_simint PASSED [ 36%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_json PASSED [ 40%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_cfour SKIPPED [ 45%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_v2rdm_casscf PASSED [ 50%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_gpu_dfcc SKIPPED [ 54%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_grimme_3c FAILED [ 59%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_dkh PASSED [ 63%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_snsmp2 SKIPPED [ 68%]
../lib/python3.6/site-packages/psi4/tests/test_addons.py::test_resp PASSED [ 72%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_basic PASSED [ 77%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_cc PASSED [ 81%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_cas PASSED [ 86%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_dfmp2 PASSED [ 90%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_sapt PASSED [ 95%]
../lib/python3.6/site-packages/psi4/tests/test_psi4.py::test_psi4_scfproperty PASSED [100%]

======================================================= FAILURES =======================================================
______________________________________________________ test_dftd3 ______________________________________________________

molrec = {'elbl': ['', '', '', '', '', '', ...], 'elea': [12, 12, 1, 1, 1, 1, ...], 'elem': ['C', 'C', 'H', 'H', 'H', 'H', ...], 'elez': [6, 6, 1, 1, 1, 1, ...], ...}
name_hint = 'b3lyp', level_hint = 'd2', param_tweaks = None, ptype = 'gradient', dashcoeff_supplement = None
verbose = 1

def run_dftd3_from_arrays(molrec,
                          name_hint=None,
                          level_hint=None,
                          param_tweaks=None,
                          ptype='energy',
                          dashcoeff_supplement=None,
                          verbose=1):
    """Specialized signature disentangling dispersion level and
    parameters for computing on `molecule` with engine `DFTD3`. See
    `dashparam.from_array` for parameter details.

    """
    jobrec = {}
    jobrec['error'] = ''
    jobrec['success'] = None
    jobrec['return_output'] = True
    prov = {}
    prov['creator'] = 'QCDB'
    prov['version'] = __version__
    prov['routine'] = sys._getframe().f_code.co_name
    jobrec['provenance'] = prov

    # strip engine hint
    if name_hint.startswith('d3-'):
        name_hint = name_hint[3:]

    opts = {}
    opts['level_hint'] = level_hint
    opts['params_tweaks'] = param_tweaks
    opts['dashcoeff_supplement'] = dashcoeff_supplement

    jobrec['molecule'] = molrec
    jobrec['method'] = name_hint
    _, jobrec['driver'] = parse_dertype(ptype, max_derivative=1)
    jobrec['options'] = opts
    #jobrec['options'] = copy.deepcopy(options)

    try:

      dftd3_driver(jobrec)

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:131:

---

jobrec = {'driver': 'gradient', 'error': "Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.',)"...a': [12, 12, 1, 1, 1, 1, ...], 'elem': ['C', 'C', 'H', 'H', 'H', 'H', ...], 'elez': [6, 6, 1, 1, 1, 1, ...], ...}, ...}
verbose = 1

def dftd3_driver(jobrec, verbose=1):
    """Drive the jobrec@i (input) -> dftd3rec@i -> dftd3rec@io -> jobrec@io (returned) process.

    Input Fields
    ------------

    Optional Input Fields
    ---------------------

    Output Fields
    -------------

    Optional Output Fields
    ----------------------

    """
    if verbose > 2:
        print('[1] {} JOBREC PRE-PLANT (j@i) <<<'.format('DFTD3'))
        pp.pprint(jobrec)
        print('>>>')

    dftd3rec = dftd3_plant(jobrec)

    # test json roundtrip
    jdftd3rec = json.dumps(dftd3rec)
    dftd3rec = json.loads(jdftd3rec)

    if verbose > 3:
        print('[2] {}REC PRE-SUBPROCESS (m@i) <<<'.format('DFTD3'))
        pp.pprint(dftd3rec)
        print('>>>\n')

    dftd3_subprocess(dftd3rec)  # updates dftd3rec

    if verbose > 3:
        print('[3] {}REC POST-SUBPROCESS (m@io) <<<'.format('DFTD3'))
        pp.pprint(dftd3rec)
        print('>>>\n')

  dftd3_harvest(jobrec, dftd3rec)  # updates jobrec

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:183:

---

jobrec = {'driver': 'gradient', 'error': "Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.',)"...a': [12, 12, 1, 1, 1, 1, ...], 'elem': ['C', 'C', 'H', 'H', 'H', 'H', ...], 'elez': [6, 6, 1, 1, 1, 1, ...], ...}, ...}
dftd3rec = {'command': ['dftd3', 'dftd3_geometry.xyz', '-grad'], 'dashlevel': 'd2', 'dashparams': {'alpha6': 20.0, 's6': 1.05, 'sr6': 1.1}, 'dashparams_citation': '', ...}

def dftd3_harvest(jobrec, dftd3rec):
    """Process raw results from read-only `dftd3rec` into QCAspect
    fields in returned `jobrec`: jobrec@i, dftd3rec@io -> jobrec@io.

    Parameters
    ----------
    jobrec : dict
        Nested dictionary with input specifications for DFTD3 in generic
        QC terms.
    dftd3rec : dict
        Nested dictionary with input specification and output collection
        from DFTD3 in program-specific commands, files, & output capture.

    Returns
    -------
    jobrec : dict
        Nested dictionary with input specification and output collection
        from DFTD3 in generic QC terms.

    """
    try:
        jobrec['molecule']['real']
        jobrec['driver']
        jobrec['provenance']
        jobrec['options']['fctldash']
    except KeyError as err:
        raise KeyError('Required field ({}) missing from ({})'.format(str(err), list(jobrec.keys()))) from err

    try:
        dftd3rec['stdout']
    except KeyError as err:
        raise KeyError('Required field ({}) missing from ({})'.format(str(err), list(dftd3rec.keys()))) from err

    # amalgamate output
    text = dftd3rec['stdout']
    text += '\n  <<<  DFTD3 Results  >>>\n'

    for fl in ['dftd3_gradient']:
        field = 'output_' + fl.lower()
        if field in dftd3rec:
            text += '\n  DFTD3 scratch file {} has been read.\n'.format(fl)
            text += dftd3rec[field]

    # parse energy output (could go further and break into E6, E8, E10 and Cn coeff)
    real = np.array(jobrec['molecule']['real'])
    full_nat = real.shape[0]
    real_nat = np.sum(real)

    for ln in dftd3rec['stdout'].splitlines():
        if re.search('DFTD3 V', ln):
            version = ln.replace('DFTD3', '').replace('|', '').strip().lower()
        elif re.match(' Edisp /kcal,au', ln):
            ene = Decimal(ln.split()[3])
        elif re.match(' normal termination of dftd3', ln):
            break
    else:
        if not ((real_nat == 1) and (jobrec['driver'] == 'gradient')):

          raise Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.')

E psi4.driver.qcdb.exceptions.Dftd3Error: Unsuccessful run. Possibly -D variant not available in dftd3 version.

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:301: Dftd3Error

The above exception was the direct cause of the following exception:

@pytest.mark.smoke
@using_dftd3
def test_dftd3():
    """dftd3/energy"""
    #! Exercises the various DFT-D corrections, both through python directly and through c++

    ref_d2         = [-0.00390110, -0.00165271, -0.00058118]
    ref_d3zero     = [-0.00285088, -0.00084340, -0.00031923]
    ref_d3bj       = [-0.00784595, -0.00394347, -0.00226683]

    ref_pbe_d2     = [-0.00278650, -0.00118051, -0.00041513]
    ref_pbe_d3zero = [-0.00175474, -0.00045421, -0.00016839]
    ref_pbe_d3bj   = [-0.00475937, -0.00235265, -0.00131239]

    eneyne = psi4.geometry("""
    C   0.000000  -0.667578  -2.124659
    C   0.000000   0.667578  -2.124659
    H   0.923621  -1.232253  -2.126185
    H  -0.923621  -1.232253  -2.126185
    H  -0.923621   1.232253  -2.126185
    H   0.923621   1.232253  -2.126185
    --
    C   0.000000   0.000000   2.900503
    C   0.000000   0.000000   1.693240
    H   0.000000   0.000000   0.627352
    H   0.000000   0.000000   3.963929
    """)

    print('  -D correction from Py-side')
    eneyne.update_geometry()

  E, G = eneyne.run_dftd3('b3lyp', 'd2')

../lib/python3.6/site-packages/psi4/tests/test_addons.py:202:

---

../lib/python3.6/site-packages/psi4/driver/qcdb/molecule.py:1298: in run_dftd3
verbose=verbose)

---

molrec = {'elbl': ['', '', '', '', '', '', ...], 'elea': [12, 12, 1, 1, 1, 1, ...], 'elem': ['C', 'C', 'H', 'H', 'H', 'H', ...], 'elez': [6, 6, 1, 1, 1, 1, ...], ...}
name_hint = 'b3lyp', level_hint = 'd2', param_tweaks = None, ptype = 'gradient', dashcoeff_supplement = None
verbose = 1

def run_dftd3_from_arrays(molrec,
                          name_hint=None,
                          level_hint=None,
                          param_tweaks=None,
                          ptype='energy',
                          dashcoeff_supplement=None,
                          verbose=1):
    """Specialized signature disentangling dispersion level and
    parameters for computing on `molecule` with engine `DFTD3`. See
    `dashparam.from_array` for parameter details.

    """
    jobrec = {}
    jobrec['error'] = ''
    jobrec['success'] = None
    jobrec['return_output'] = True
    prov = {}
    prov['creator'] = 'QCDB'
    prov['version'] = __version__
    prov['routine'] = sys._getframe().f_code.co_name
    jobrec['provenance'] = prov

    # strip engine hint
    if name_hint.startswith('d3-'):
        name_hint = name_hint[3:]

    opts = {}
    opts['level_hint'] = level_hint
    opts['params_tweaks'] = param_tweaks
    opts['dashcoeff_supplement'] = dashcoeff_supplement

    jobrec['molecule'] = molrec
    jobrec['method'] = name_hint
    _, jobrec['driver'] = parse_dertype(ptype, max_derivative=1)
    jobrec['options'] = opts
    #jobrec['options'] = copy.deepcopy(options)

    try:
        dftd3_driver(jobrec)
    except Exception as err:
        jobrec['success'] = False
        jobrec['error'] += repr(err)

      raise RuntimeError(err) from err

E RuntimeError: Unsuccessful run. Possibly -D variant not available in dftd3 version.

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:135: RuntimeError
------------------------------------------------- Captured stdout call -------------------------------------------------
-D correction from Py-side

Dftd3Error: Unsuccessful run. Possibly -D variant not available in dftd3 version.

____________________________________________________ test_grimme_3c ____________________________________________________

molrec = {'elbl': ['', '', '', ''], 'elea': [12, 12, 1, 1], 'elem': ['C', 'C', 'H', 'H'], 'elez': [6, 6, 1, 1], ...}
name_hint = 'pbeh3c', level_hint = 'd3bj', param_tweaks = {'a1': 0.486, 'a2': 4.5, 's6': 1.0, 's8': 0.0}
ptype = 'energy'
dashcoeff_supplement = defaultdict(<function at 0x7f5e8db768c8>, {'d2': defaultdict(<class 'dict'>, {'definitions': {'opbe-d2': {'ty...0093}, 'citation': ' M. K. Kesharwani, A. Karton, J.M. L. Martin, J. Chem. Theory Comput. 12, 444-454, 2016\n'}}})})
verbose = 1

def run_dftd3_from_arrays(molrec,
                          name_hint=None,
                          level_hint=None,
                          param_tweaks=None,
                          ptype='energy',
                          dashcoeff_supplement=None,
                          verbose=1):
    """Specialized signature disentangling dispersion level and
    parameters for computing on `molecule` with engine `DFTD3`. See
    `dashparam.from_array` for parameter details.

    """
    jobrec = {}
    jobrec['error'] = ''
    jobrec['success'] = None
    jobrec['return_output'] = True
    prov = {}
    prov['creator'] = 'QCDB'
    prov['version'] = __version__
    prov['routine'] = sys._getframe().f_code.co_name
    jobrec['provenance'] = prov

    # strip engine hint
    if name_hint.startswith('d3-'):
        name_hint = name_hint[3:]

    opts = {}
    opts['level_hint'] = level_hint
    opts['params_tweaks'] = param_tweaks
    opts['dashcoeff_supplement'] = dashcoeff_supplement

    jobrec['molecule'] = molrec
    jobrec['method'] = name_hint
    _, jobrec['driver'] = parse_dertype(ptype, max_derivative=1)
    jobrec['options'] = opts
    #jobrec['options'] = copy.deepcopy(options)

    try:

      dftd3_driver(jobrec)

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:131:

---

jobrec = {'driver': 'energy', 'error': "Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.',)", ...ule': {'elbl': ['', '', '', ''], 'elea': [12, 12, 1, 1], 'elem': ['C', 'C', 'H', 'H'], 'elez': [6, 6, 1, 1], ...}, ...}
verbose = 1

def dftd3_driver(jobrec, verbose=1):
    """Drive the jobrec@i (input) -> dftd3rec@i -> dftd3rec@io -> jobrec@io (returned) process.

    Input Fields
    ------------

    Optional Input Fields
    ---------------------

    Output Fields
    -------------

    Optional Output Fields
    ----------------------

    """
    if verbose > 2:
        print('[1] {} JOBREC PRE-PLANT (j@i) <<<'.format('DFTD3'))
        pp.pprint(jobrec)
        print('>>>')

    dftd3rec = dftd3_plant(jobrec)

    # test json roundtrip
    jdftd3rec = json.dumps(dftd3rec)
    dftd3rec = json.loads(jdftd3rec)

    if verbose > 3:
        print('[2] {}REC PRE-SUBPROCESS (m@i) <<<'.format('DFTD3'))
        pp.pprint(dftd3rec)
        print('>>>\n')

    dftd3_subprocess(dftd3rec)  # updates dftd3rec

    if verbose > 3:
        print('[3] {}REC POST-SUBPROCESS (m@io) <<<'.format('DFTD3'))
        pp.pprint(dftd3rec)
        print('>>>\n')

  dftd3_harvest(jobrec, dftd3rec)  # updates jobrec

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:183:

---

jobrec = {'driver': 'energy', 'error': "Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.',)", ...ule': {'elbl': ['', '', '', ''], 'elea': [12, 12, 1, 1], 'elem': ['C', 'C', 'H', 'H'], 'elez': [6, 6, 1, 1], ...}, ...}
dftd3rec = {'command': ['dftd3', 'dftd3_geometry.xyz'], 'dashlevel': 'd3bj', 'dashparams': {'a1': 0.486, 'a2': 4.5, 's6': 1.0, 's8': 0.0}, 'dashparams_citation': False, ...}

def dftd3_harvest(jobrec, dftd3rec):
    """Process raw results from read-only `dftd3rec` into QCAspect
    fields in returned `jobrec`: jobrec@i, dftd3rec@io -> jobrec@io.

    Parameters
    ----------
    jobrec : dict
        Nested dictionary with input specifications for DFTD3 in generic
        QC terms.
    dftd3rec : dict
        Nested dictionary with input specification and output collection
        from DFTD3 in program-specific commands, files, & output capture.

    Returns
    -------
    jobrec : dict
        Nested dictionary with input specification and output collection
        from DFTD3 in generic QC terms.

    """
    try:
        jobrec['molecule']['real']
        jobrec['driver']
        jobrec['provenance']
        jobrec['options']['fctldash']
    except KeyError as err:
        raise KeyError('Required field ({}) missing from ({})'.format(str(err), list(jobrec.keys()))) from err

    try:
        dftd3rec['stdout']
    except KeyError as err:
        raise KeyError('Required field ({}) missing from ({})'.format(str(err), list(dftd3rec.keys()))) from err

    # amalgamate output
    text = dftd3rec['stdout']
    text += '\n  <<<  DFTD3 Results  >>>\n'

    for fl in ['dftd3_gradient']:
        field = 'output_' + fl.lower()
        if field in dftd3rec:
            text += '\n  DFTD3 scratch file {} has been read.\n'.format(fl)
            text += dftd3rec[field]

    # parse energy output (could go further and break into E6, E8, E10 and Cn coeff)
    real = np.array(jobrec['molecule']['real'])
    full_nat = real.shape[0]
    real_nat = np.sum(real)

    for ln in dftd3rec['stdout'].splitlines():
        if re.search('DFTD3 V', ln):
            version = ln.replace('DFTD3', '').replace('|', '').strip().lower()
        elif re.match(' Edisp /kcal,au', ln):
            ene = Decimal(ln.split()[3])
        elif re.match(' normal termination of dftd3', ln):
            break
    else:
        if not ((real_nat == 1) and (jobrec['driver'] == 'gradient')):

          raise Dftd3Error('Unsuccessful run. Possibly -D variant not available in dftd3 version.')

E psi4.driver.qcdb.exceptions.Dftd3Error: Unsuccessful run. Possibly -D variant not available in dftd3 version.

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:301: Dftd3Error

The above exception was the direct cause of the following exception:

@pytest.mark.smoke
@using_dftd3
@using_gcp
def test_grimme_3c():

    s16di = psi4.geometry("""
    C   0.000000  -0.667578  -2.124659
    C   0.000000   0.667578  -2.124659
    H   0.923621  -1.232253  -2.126185
    H  -0.923621  -1.232253  -2.126185
    H  -0.923621   1.232253  -2.126185
    H   0.923621   1.232253  -2.126185
    --
    C   0.000000   0.000000   2.900503
    C   0.000000   0.000000   1.693240
    H   0.000000   0.000000   0.627352
    H   0.000000   0.000000   3.963929
    symmetry c1
    """)

  ene = psi4.energy('pbeh3c', bsse_type='nocp')

../lib/python3.6/site-packages/psi4/tests/test_addons.py:830:

---

../lib/python3.6/site-packages/psi4/driver/driver.py:494: in energy
return driver_nbody.nbody_gufunc(energy, name, ptype='energy', **kwargs)
../lib/python3.6/site-packages/psi4/driver/driver_nbody.py:266: in nbody_gufunc
component_results = compute_nbody_components(func, method_string, metadata)
../lib/python3.6/site-packages/psi4/driver/driver_nbody.py:475: in compute_nbody_components
ptype_dict[pair], wfn = func(method_string, molecule=current_mol, return_wfn=True, **kwargs)
../lib/python3.6/site-packages/psi4/driver/driver.py:556: in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
../lib/python3.6/site-packages/psi4/driver/procrouting/proc.py:2002: in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
../lib/python3.6/site-packages/psi4/driver/procrouting/proc.py:1351: in scf_helper
disp_energy = scf_wfn._disp_functor.compute_energy(scf_wfn.molecule())
../lib/python3.6/site-packages/psi4/driver/procrouting/empirical_dispersion.py:195: in compute_energy
verbose=1)

---

molrec = {'elbl': ['', '', '', ''], 'elea': [12, 12, 1, 1], 'elem': ['C', 'C', 'H', 'H'], 'elez': [6, 6, 1, 1], ...}
name_hint = 'pbeh3c', level_hint = 'd3bj', param_tweaks = {'a1': 0.486, 'a2': 4.5, 's6': 1.0, 's8': 0.0}
ptype = 'energy'
dashcoeff_supplement = defaultdict(<function at 0x7f5e8db768c8>, {'d2': defaultdict(<class 'dict'>, {'definitions': {'opbe-d2': {'ty...0093}, 'citation': ' M. K. Kesharwani, A. Karton, J.M. L. Martin, J. Chem. Theory Comput. 12, 444-454, 2016\n'}}})})
verbose = 1

def run_dftd3_from_arrays(molrec,
                          name_hint=None,
                          level_hint=None,
                          param_tweaks=None,
                          ptype='energy',
                          dashcoeff_supplement=None,
                          verbose=1):
    """Specialized signature disentangling dispersion level and
    parameters for computing on `molecule` with engine `DFTD3`. See
    `dashparam.from_array` for parameter details.

    """
    jobrec = {}
    jobrec['error'] = ''
    jobrec['success'] = None
    jobrec['return_output'] = True
    prov = {}
    prov['creator'] = 'QCDB'
    prov['version'] = __version__
    prov['routine'] = sys._getframe().f_code.co_name
    jobrec['provenance'] = prov

    # strip engine hint
    if name_hint.startswith('d3-'):
        name_hint = name_hint[3:]

    opts = {}
    opts['level_hint'] = level_hint
    opts['params_tweaks'] = param_tweaks
    opts['dashcoeff_supplement'] = dashcoeff_supplement

    jobrec['molecule'] = molrec
    jobrec['method'] = name_hint
    _, jobrec['driver'] = parse_dertype(ptype, max_derivative=1)
    jobrec['options'] = opts
    #jobrec['options'] = copy.deepcopy(options)

    try:
        dftd3_driver(jobrec)
    except Exception as err:
        jobrec['success'] = False
        jobrec['error'] += repr(err)

      raise RuntimeError(err) from err

E RuntimeError: Unsuccessful run. Possibly -D variant not available in dftd3 version.

../lib/python3.6/site-packages/psi4/driver/qcdb/intf_dftd3/runner.py:135: RuntimeError
------------------------------------------------- Captured stdout call -------------------------------------------------

Dftd3Error: Unsuccessful run. Possibly -D variant not available in dftd3 version.

=============================================== short test summary info ================================================
SKIPPED [1] lib/python3.6/site-packages/psi4/tests/test_addons.py:99: Psi4 not detecting MRCC. Add dmrcc to envvar PSIPATH or PATH
SKIPPED [1] lib/python3.6/site-packages/psi4/tests/test_addons.py:633: Psi4 not compiled with erd. Rebuild with -DENABLE_erd
SKIPPED [1] lib/python3.6/site-packages/psi4/tests/test_addons.py:686: Psi4 not detecting CFOUR. Add xcfour to envvar PSIPATH or PATH
SKIPPED [1] lib/python3.6/site-packages/psi4/tests/test_addons.py:773: Psi4 not detecting plugin gpu_dfcc. Build plugin if necessary and add to envvar PYTHONPATH
SKIPPED [1] lib/python3.6/site-packages/psi4/tests/test_addons.py:923: Psi4 not detecting plugin snsmp2. Build plugin if necessary and add to envvar PYTHONPATH (or rebuild Psi with -DENABLE_snsmp2)

[loriab]

The warning is fine -- https://forum.psicode.org/t/numpy-ufunc-size-change-warning/1305?u=loriab .

The dftd3 error is curious. May be related to MolSSI/QCEngine#45 . Can probe later (most everyone Psi4 is away at a conference next week).

Unless DFT-D3 was your target, you're installed, passing, and ready to run.

[loriab]

original issue resolved, and dftd3 issue covered by #1587, so closing