pymatgen-core-test-files (2026.4.16+dfsg-1)
Details
Core information at a glance
- Distribution
- debian
- Origin
- debian-forky
- Repository
- https://deb.debian.org/debian
- Codename
- forky
- Component
- main
- Source
- none
- Architecture
- s390x
- Section
- python
- Priority
- optional
- Maintainer
- Debichem Team <[email protected]>
Size & integrity
Byte sizes and integrity verification
- Installed size
- 520.2 kB
- Size expected
- 181.6 MB
- Size actual
- 181.6 MB
- Size match
Dependencies
Required package dependencies
- None
Suggested packages
Recommended additional packages
- None
Description
Python Materials Genomics for materials analysis (test files)
Tags
Package classification tags
None
Checksums
Hash values and integrity verification status
| Type | Actual | Match |
|---|---|---|
| MD5 | 07b1283f…048a02ed | |
| SHA-1 | 20aed9da…802669ed | |
| SHA-256 | 3779b233…0e17d17d | |
| SHA-512 | 5344d1a9…4c26b8a2 |
Contents
Files and directories included
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usr/share/doc/pymatgen-core-test-files/examples/test-files/io/phonopy/NaCl_phonopy.yaml usr/share/doc/pymatgen-core-test-files/examples/test-files/io/phonopy/NaCl_total_dos.dat usr/share/doc/pymatgen-core-test-files/examples/test-files/io/phonopy/POSCAR-NaCl usr/share/doc/pymatgen-core-test-files/examples/test-files/io/phonopy/POSCAR-unitcell usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat/DOS.spinup_projected usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat/MOVEMENT.lzma usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat/OUT.FERMI.lzma usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat/REPORT usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwmat/atom.config usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwscf usr/share/doc/pymatgen-core-test-files/examples/test-files/io/pwscf/Si.pwscf.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/131.0.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/132.0.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/53.0.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/6.1.1.freq.out.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/6.1.1.opt.out.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/6.1.1.wb97xv.out.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/CdBr2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/MgBF4_b_overalpped.qcinp usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/MgBF4_b_overalpped.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/aux_mpi_time_mol.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/bsse.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/chelpg_charges.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/crazy_scf_values.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/crowd_gradient_number.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/crowd_nbo_charges.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/exit_code_134.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/extra_scf_print.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/ferrocenium_1pos.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/freq_seg_too_small.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/ghost_atoms.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/gmd_scf.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/h2o_aimd.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/hf.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/hf_opt_failed.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/hirshfeld_population.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/homo_lumo_nan_values.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/insufficient_memory.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/killed.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/multi_job.json usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/negative_eigen.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/1570.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/1570_2.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/1746.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/2068.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/2620.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/3C.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/DinfH.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/Frequency_no_equal.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/MECLi_solv_eps10.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/N2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/Optimization_no_equal.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/VCGenSCFMan.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/VCLi_solv_eps10.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/VC_solv_eps10.2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/VC_solv_eps10.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/almo.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/basis_not_supported.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/ccsd.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/ccsdt.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cdft_dc.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cdft_simple.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cmirs_benzene.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cmirs_benzene_single.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cmirs_dielst10.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cmirs_dielst10_single.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/cmirs_water_single.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/custom_gdm_gdmqls_opt.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/custom_smd.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/e2pert.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/fodft.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/fodft_2.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/fodft_3.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/gap.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/gdm.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/hyper.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/isosvp_dielst10.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/isosvp_dielst10_single.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/isosvp_water.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/isosvp_water_single.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/julian.qcout.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/lebdevpts.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/molecule_read_error.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/mpi_error.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo5_1.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo7.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo7_1.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo7_2.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo7_3.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/nbo7_inf.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/os_gap.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/parse_hess usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/parse_hess/132.0 usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/parse_hess/HESS usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pcm.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pes_scan.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pes_scan_double_variable.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pes_scan_single_variable.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pod1.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pod2_gs.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pt_n2_gs_rimp2_pvqz_90.0.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pt_n2_n_wb_180.0.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/pt_n2_trip_wb_90.0.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/roothaan_diis_gdm.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/single_point.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/svd_failed.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/switch_to_cartesian.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/test_structure_change usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/test_structure_change/frag_1.xyz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/test_structure_change/frag_2.xyz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/ts.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/unable.qout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/unexpected_ts.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/new_qchem_files/v6_old_driver.out usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/no_reading.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/not_enough_total_memory.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/odd.json usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/opt_fail_no_message.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/ordinal_not_in_range.qcout.gz usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/partial_hessian.qcinp usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/pcm_solvent_deprecated.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/pcm_solvent_qc42_format.qcinp usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/pt_dft_180.0.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/pt_n2_wb97mv_0.0.in usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem43_batch_job.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf-rimp2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_b3lyp.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_ccsd(t).qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_cosmo.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_hf.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_lxygjos.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_mosmp2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_mp2.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_pcm.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_qcisd(t).qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_riccsd(t).qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_tpssh.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_wb97xd_gen_scfman.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_xyg3.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/qchem_energies/hf_xygjos.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/quinoxaline_anion.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/scf_no_message_fail.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/scf_opt_no_message_fail.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/single_job.json usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/test_ref.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/test_ref_vdw.qin usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/tfsi_nbo.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/thiophene_wfs_5_carboxyl.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/time_nan_values.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/qchem/unable_to_determine_lambda_in_geom_opt.qcout usr/share/doc/pymatgen-core-test-files/examples/test-files/io/res usr/share/doc/pymatgen-core-test-files/examples/test-files/io/res/coc-115925-9326-14.res usr/share/doc/pymatgen-core-test-files/examples/test-files/io/res/spins-in-last-col.res usr/share/doc/pymatgen-core-test-files/examples/test-files/io/shengbte usr/share/doc/pymatgen-core-test-files/examples/test-files/io/shengbte/CONTROL-CSLD_Si usr/share/doc/pymatgen-core-test-files/examples/test-files/io/template_input_file.txt usr/share/doc/pymatgen-core-test-files/examples/test-files/io/vasp usr/share/doc/pymatgen-core-test-files/examples/test-files/io/vasp/fixtures 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