[ase-users] testing ase
José C. Conesa
jcconesa at icp.csic.es
Fri Aug 17 09:29:44 CEST 2018
Hi,
In the attached file is the result of ase test -v
Hopefully this helps
El 17/08/2018 a las 0:51, Ask Hjorth Larsen escribió:
> Hi,
>
> El jue., 16 ago. 2018 12:20, José C. Conesa via ase-users
> <ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>> escribió:
>
> Hi,
>
> I have just downloaded ase-3.6.12 and installed it in a Linux
> mainframe which already had installed python 2.7, scipy, numpy and
> matplotlib. I added the proper definitions to $PYTHONPATH and
> $PATH. When I type ase test I get the following result:
>
> platform Linux-3.10.0-514.el7.x86_64-x86_64-with-redhat-7.3-Maipo
> python-2.7.5 /usr/bin/python
> ase-3.16.2 /home/icp/jcconesa/ase/ase/
> numpy-1.7.1 /usr/lib64/python2.7/site-packages/numpy/
> scipy-0.12.1 /usr/lib64/python2.7/site-packages/scipy/
> test-dir /tmp/ase-test-4ge6yM
>
> EEEE...E...E...E........E..sE.E..EE....E.E.E.E.....Ess.E.E.E....E.Es.EE.E..s....EEE.E.E.....sE.E.............EE..s.ssss....Es......sssssssssssss.E.s..ss....ssssss..ss..s....E.E.ssEE....EEE.E
>
> and the command seems to remain stuck; it has been running for
> more than 25 min already. ls -l /tmp/ase-test-4ge6yM shows that
> all its content was generated in the first minute, no further
> change is revealed.
>
> Is there some failure?
>
> Yes, this is not supposed to happen. Please rerun with -v to get more
> info.
>
> Best regards
> Ask
>
>
>
> Thanks,
>
>
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766
>
>
> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
> Libre de virus. www.avast.com
> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>
>
> <#m_296993539967737386_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766
---
El software de antivirus Avast ha analizado este correo electrónico en busca de virus.
https://www.avast.com/antivirus
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180817/4aa49cd0/attachment-0001.html>
-------------- next part --------------
platform Linux-3.10.0-514.el7.x86_64-x86_64-with-redhat-7.3-Maip
python-2.7.5 /usr/bin/python
ase-3.16.2 /home/icp/jcconesa/ase/ase/
numpy-1.7.1 /usr/lib64/python2.7/site-packages/numpy/
scipy-0.12.1 /usr/lib64/python2.7/site-packages/scipy/
test-dir /tmp/ase-test-29qx_I
Ag-Cu100.py ... ERROR
CO2_Au111.py ... ERROR
COCu111.py ... ERROR
COCu111_2.py ... ERROR
ag.py ... ok
atom.py ... ok
atoms.py ... ok
atoms_angle.py ... ERROR
atoms_distance.py ... ok
atoms_get_duplicates.py ... ok
atoms_info_copy.py ... ok
autoneb.py ... ERROR
bader.py ... ok
bandgap.py ... ok
bandstructure.py ... ok
basin.py ... ERROR
build.py ... ok
bulk.py ... ok
c60.py ... ok
cell_conv.py ... ok
center.py ... ok
center_nonperiodic.py ... ok
checkpoint.py ... ok
com.py ... ok
crystal.py ... ERROR
cutoffs_test.py ... ok
dependency_matplotlib.py ... ok
dftd3.py ... skipped '$ASE_DFTD3_COMMAND not defined'
dihedralconstraint.py ... ERROR
dimer.py ... ok
dimer_method.py ... ERROR
distance.py ... ok
distmom.py ... ok
doctests.py ... ERROR
dos.py ... ERROR
eam_pot.py ... ok
eam_pot_test.py ... ok
eam_test.py ... ok
emt.py ... ok
emt1.py ... ERROR
emt2.py ... ok
emt_h3o2m.py ... ERROR
eos.py ... ok
example.py ... ERROR
external_force.py ... ok
filter.py ... ERROR
fire.py ... ok
fix_bond_length_mic.py ... ok
formula.py ... ok
franck_condon.py ... ok
geometry.py ... ok
get_angles.py ... ERROR
gulp.py ... skipped 'use --calculators=gulp to enable'
gulp_opt.py ... skipped 'use --calculators=gulp to enable'
h2.py ... ok
hcp.py ... ERROR
hookean.py ... ok
idpp.py ... ERROR
kpts.py ... ok
langevin.py ... ERROR
lattice_lindep.py ... ok
linesearch_maxstep.py ... ok
matplotlib_plot.py ... ok
maxwellboltzmann.py ... ok
md.py ... ERROR
mic.py ... ok
minimahop.py ... ERROR
mopac.py ... skipped 'use --calculators=mopac to enable'
n2.py ... ok
neb.py ... ERROR
neb_tr.py ... ERROR
neighbor.py ... ok
neighbor_kernel.py ... ERROR
niggli.py ... ok
noncollinear.py ... ok
pourbaix.py ... skipped 'WIP'
precon_amin.py ... ok
preconlbfgs.py ... ok
preconunitcellfilter.py ... ok
properties.py ... ok
pull.py ... ERROR
qmmm.py ... ERROR
qmmm_tip4p.py ... ERROR
quaternions.py ... ok
rattle.py ... ERROR
repeat_FixAtoms.py ... ok
replay.py ... ERROR
root_test.py ... ok
rotate.py ... ok
rotate_euler.py ... ok
s22.py ... ok
scaled_positions.py ... ok
scientificpython_bug.py ... skipped 'no Scientific module'
set_get_angle.py ... ERROR
set_momenta.py ... ok
singlepointcalc.py ... ERROR
stm.py ... ok
strain.py ... ok
strain_emt.py ... ok
stress.py ... ok
surface.py ... ok
thermochemistry.py ... ok
things.py ... ok
tip4p.py ... ok
tipnp.py ... ok
unitcellfilter.py ... ok
unitcellfilter2.py ... ok
units.py ... ok
vacancy.py ... ok
verlet.py ... ERROR
vib.py ... ERROR
x3d.py ... ok
xrdebye.py ... ok
abinit/abinit_Si.py ... skipped 'use --calculators=abinit to enable'
abinit/abinit_cmdline.py ... ok
aims/H2O_aims.py ... skipped 'use --calculators=aims to enable'
aims/aims_cmdline.py ... skipped 'use --calculators=aims to enable'
aims/aims_interface.py ... skipped 'use --calculators=aims to enable'
amber/amber.py ... skipped 'use --calculators=amber to enable'
calculator/al.py ... ok
calculator/bandgap.py ... ok
calculator/h2.py ... ok
calculator/kd2mp.py ... ok
calculator/traj.py ... ERROR
castep/castep_interface.py ... skipped 'use --calculators=castep to enable'
constraints/fixatoms.py ... ok
constraints/fixbonds.py ... ok
constraints/getindices.py ... ok
constraints/hookean_pbc.py ... ok
constraints/negativeindex.py ... ok
constraints/setpos.py ... ok
cp2k/cp2k_GeoOpt.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_H2_LDA.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_H2_LS.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_H2_None.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_H2_PBE.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_H2_libxc.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_MD.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_O2.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_restart.py ... skipped '$ASE_CP2K_COMMAND not defined'
cp2k/cp2k_stress.py ... skipped '$ASE_CP2K_COMMAND not defined'
crystal/bulk.py ... skipped 'use --calculators=crystal to enable'
crystal/graphene.py ... skipped 'use --calculators=crystal to enable'
crystal/molecule.py ... skipped 'use --calculators=crystal to enable'
db/config.py ... ok
db/db.py ... ERROR
db/db2.py ... ok
db/db_web.py ... skipped 'no flask module'
db/jsondb.py ... ok
db/metadata.py ... ok
demon/h2o.py ... skipped 'use --calculators=demon to enable'
demon/h2o_xas_xes.py ... skipped 'use --calculators=demon to enable'
dft/bandgap.py ... ok
dft/hex.py ... ok
dft/interpolate.py ... ok
dft/monoclinic.py ... ok
dftb/test_simple.py ... skipped 'DFTB_COMMAND not defined'
dftb/test_tricky.py ... skipped 'use --calculators=dftb to enable'
dmol/Al_dmol.py ... skipped 'use --calculators=dmol to enable'
dmol/water_dmol.py ... skipped 'use --calculators=dmol to enable'
elk/Al_rmt.py ... skipped 'use --calculators=elk to enable'
elk/elk_cmdline.py ... skipped 'use --calculators=elk to enable'
eon/eon_masses.py ... ok
eon/eon_readwrite.py ... ok
espresso/espresso.py ... skipped 'use --calculators=espresso to enable'
exciting/exciting.py ... skipped 'use --calculators=exciting to enable'
fio/abinit.py ... ok
fio/cfg.py ... ok
fio/compression.py ... skipped 'no backports.lzma module'
fio/dftb.py ... ok
fio/dmol.py ... ok
fio/espresso.py ... ok
fio/extxyz.py ... ok
fio/info.py ... ERROR
fio/jsonio.py ... ok
fio/magmom.py ... ERROR
fio/mustem.py ... ok
fio/netcdftrajectory.py ... skipped 'no netCDF4 module'
fio/nwchem.py ... skipped 'use --calculators=nwchem to enable'
fio/oi.py ... ERROR
fio/oldtraj.py ... ERROR
fio/parallel.py ... ok
fio/pdb_cell_io.py ... ok
fio/pdb_extra.py ... ok
fio/res.py ... ok
fio/traj_bytesio.py ... ERROR
fio/trajectory.py ... ERROR
fio/trajectory_heterogeneous.py ... ERROR
fio/turbomole.py ... ok
fio/ulm.py ... ERROR
fio/v_sim.py ...
More information about the ase-users
mailing list