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Compress test files #3132

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@janosh janosh commented Jul 5, 2023

Closes #2994.

Here's a 1st swing at compressing all test files. Takes the total size of the test_files from ~900 MB to 243 MB (73 % reduction) using simple Gzip compression as implemented in the Python standard library.

Migration script compress_test_files.py
import gzip
import os
import re
import shutil
from pathlib import Path

import pandas as pd
from tqdm import tqdm

from pymatgen.core import ROOT

__author__ = "Janosh Riebesell"
__date__ = "2023-07-04"

# %% Gzip compress all test files in ./test_files/
source_dir = f"{ROOT}/test_files/"

# Dictionary to store compressed files
compressed_files: dict[str, str] = {}

# Dataframe to store file names and sizes
cols = ["Original Size (B)", "Compressed Size (B)", "Reduction (%)"]
orig_size_col, comp_size_col, change_col = cols
df = pd.DataFrame(columns=cols)
df.index.name = "File"

for root, _dir, files in tqdm(list(os.walk(source_dir)), desc="Compressing files"):
    for file in files:
        # check if file is already compressed, ignore hidden OS files
        compressed_exts = (".gz", ".gzip", ".z", ".bz2", ".bzip2", ".xz", ".lzma", ".lz")
        if file.casefold().endswith(compressed_exts) or file.startswith("."):
            continue
        original_file = os.path.join(root, file)
        gz_file = original_file + ".gz"

        # Store the original file size
        original_size = os.path.getsize(original_file)

        # Create a gzip compressed file
        with open(original_file, "rb") as f_in, gzip.open(gz_file, "wb") as f_out:
            shutil.copyfileobj(f_in, f_out)

        # Store the compressed file size
        compressed_size = os.path.getsize(gz_file)
        percent_change = f"{((compressed_size - original_size) / original_size):.2%}"

        # Remove the original file
        os.remove(original_file)

        # Add to the dictionary of compressed files
        compressed_files[file] = gz_file

        df.loc[file] = dict(zip(cols, [original_size, compressed_size, percent_change]))


df.to_csv("compressed_files_report.csv", index=False)

print(df.to_markdown())


# %% update test file paths to use compressed version
target_dir = f"{ROOT}/pymatgen/"

for root, _dir, files in tqdm(list(os.walk(target_dir)), desc="Replacing file names"):
    for file in files:
        if file.endswith(".py") and not file.startswith(".") and root.endswith("tests"):
            file_path = Path(root) / file

            # Read in the file
            with open(file_path) as file:
                file_data = file.read()

            # Replace the target string
            for original_file, gz_file in compressed_files.items():
                gz_file_basename = os.path.basename(gz_file)
                pattern = re.compile(f"([(\"']){re.escape(original_file)}([)\"'])")
                replacement = r"\g<1>" + gz_file_basename + r"\g<2>"
                file_data = pattern.sub(replacement, file_data)

            # Write the file out again
            with open(file_path, "w") as file:
                file.write(file_data)

This PR will require a lot of tweaking, I'm sure, since the automated file path migration is naive and will invariably encounter both false positives and negatives. Also, not all tests support loading compressed files. We'll have to refactor those or revert to uncompressed.

@janosh
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janosh commented Jul 5, 2023

Per-file size reduction
File Original Size (B) Compressed Size (B) Reduction (%)
Sn_def_stress.json 3322 776 77
OUTCAR.LOPTICS 228160 40633 82
Mn3Ge_IR2.mcif 1929 783 59
PROCAR.new_format_5.4.4 728661 96013 87
InN_22205_bandstructure.json 56206 14752 74
benzene.xyz 592 151 74
UNK.std 23108 22183 4
CHGCAR.Fe3O4_ref 7.09241e+06 2.33461e+06 67
cube-gh-2817.xyz 551 272 51
WAVECAR.N2.45210 24768 12857 48
LiFePO4.cif 1935 677 65
La2CoO4.cif 1379 533 61
OUTCAR.LaSnNO2.polar 211497 33031 84
POSCAR.Al12O18 1056 280 73
MP2020Compatibility_alternate.yaml 1561 597 62
Graphite.cif 1806 846 53
POTCAR.Fe3O4 328045 120184 63
XDATCAR_6 1860 652 65
vasprun.xml.pbesol_vdw 3.92586e+07 2.93181e+06 93
Cu2O_361_bandstructure.json 1.71964e+06 198150 88
vasprun.xml.rscan 3.42046e+06 306163 91
PF_sd_1615854.cif 7893 2500 68
entries_thermo_type_GGA_GGA_U_R2SCAN.json 18955 1824 90
NaCl_phonon_bandstructure.json 281891 87438 69
dos_spin_polarization_mp-865805.json 180897 14578 92
LiMn2O4.json 3310 1123 66
INCAR 197 175 11
vasprun.xml.random 3.42142e+06 305221 91
rhomb_3478_conv.cif 1206 474 61
PARAMETERS.2 299 176 41
vasprun.xml.scan_rvv10 3.72403e+06 177190 95
INCAR.lobster 258 199 23
CaO_2605_structure.json 735 387 47
POSCAR.lobster.spin_DOS 174 136 22
vasprun.xml.opticaltransitions 424788 62634 85
nosymm.cif 7158 2765 61
OSZICAR 1314 491 63
POTENTIALS 335 148 56
magnetic.incommensurate.example.Cr.mcif 4190 1462 65
OneLineSymmP1.cif 704 356 49
structure_KF.json 612 353 42
ATOMS 42861 4356 90
WAVECAR.N2.malformed 24768 12860 48
fit_symm_s2.vasp 382 252 34
vasprun.xml.dielectric_5.4.4 1.13414e+06 148559 87
EDI.cssr 1161 241 79
POTCAR.spec 76 102 -34
bad-unicode-gh-2947.mcif 3946 1499 62
POSCAR.O2 1172 321 73
TiO2_super.json 5656 1917 66
KPOINTS.explicit 100 87 13
vasprun.xml.dfpt.ionic 6.11821e+07 4.24164e+06 93
EDI_voro.xyz 1942 575 70
MultiStructure.cif 4924 1559 68
complete_dos_limits.json 468 205 56
EnumerateTest.json 2442 451 82
input_exciting2.xml 1049 518 51
EDI_oxistate_decorated.cssr 1191 265 78
Co8.cif 1077 460 57
KPOINTS.cartesian 89 93 -4
INCAR.lobster3 246 193 22
monoc_1028.cif 1863 768 59
garnet.cif 4318 1523 65
CHGCAR.Fe3O4 1.36213e+07 4.34559e+06 68
OUTCAR.lepsilon 3.34798e+06 470428 86
WAVECAR.N2 24768 12845 48
tric_684654.json 1351 610 55
OUTCAR.dielectric 261831 47037 82
OUTCAR 274379 45882 83
POSCAR.symbols_natoms_multilines 6388 1703 73
INCAR.lobster2 259 200 23
input_exciting1.xml 2055 473 77
POSCAR.lobster.nonspin_DOS 174 139 20
vasprun.xml.forcehybridlikecalc 549307 46197 92
Na2Fe2PNO4Se4.json 5887 1387 76
vasprun.xml 8.66238e+06 679224 92
transformations.json 10099 1904 81
vasprun.xml.dielectric_bad 1.13418e+06 148563 87
Cu7Te5.cif 5102 1516 70
OUTCAR.vasp.6.2.1.mpi 514129 33533 93
CaO_2605_bandstructure.json 28710 7659 73
vasprun.xml.dfpt.unconverged 1.82309e+06 137870 92
C26H16BeN2O2S2.cif 17528 6124 65
Si.cssr 125 100 20
feff_radial_shell.xyz 9657 2814 71
Li3GaPCO7.json 5641 1697 70
site_type_symbol_test.cif 3933 978 75
vasprun.xml.uniform 927031 74983 92
WAVEDER.Si 1.1552e+06 785670 32
C_48_bandstructure.json 2.0541e+07 1.4866e+06 93
OUTCAR_merged_numbers2 282329 53447 81
ldos02.dat 7286 2693 63
H6PbCI3N_mp-977013_symmetrized.cif 1125 557 50
bs_ZnS_old.json 535596 85230 84
rhomb_3478.cif 841 399 53
pourbaix_test_data.json 255471 14646 94
AgO_kpath_test.cif 853 420 51
Traj_Combine_Test_XDATCAR_2 111001 42342 62
POSCAR.LiFePO4 948 422 55
CONTCAR.MD 13279 4441 67
PF_sd_1811457.cif 5458 1894 65
KPOINTS.band 859 213 75
PROCAR.phase 1.29688e+06 138446 89
KPOINTS_Si_bands 855 234 73
POSCAR.CdS_HSE 525 222 58
multicomp_pbx.json 50099 4509 91
vasprun.xml.hse06 1.22541e+07 514952 96
Li.cif 693 342 51
LiCoO2_batt.json 103562 7995 92
P24Ru4H252C296S24N16.cif 27563 7984 71
PF_sd_1928405.cif 5352 1865 65
vasprun.xml.ml_md 1.27264e+06 298152 77
Al3F9.json 1368 633 54
TiO2_entries.json 111943 15482 86
ldos01.dat 7286 2687 63
hex_1170.cif 1627 648 60
Li-Fe-P-O_entries.json 455144 19132 96
vasprun.xml.sc_overflow 1.26858e+07 1.07558e+06 92
ldos00.dat 7286 2682 63
UNK.ncl 46188 22342 52
KPOINTS.auto 57 60 -5
vasprun.xml.pbesol 3.92586e+07 2.9318e+06 93
OUTCAR.Al 229104 31818 86
magnetic_deformation.json 1373 534 61
WAVECAR.N2.spin 49536 24889 50
DOSCAR.lobster.spin 2009 464 77
CHGCAR.nospin 596890 180502 70
CaMoO2_batt.json 24025 5491 77
IBZKPT.lobster 8157 455 94
PF_sd_1002871.cif 6374 2219 65
WAVECAR.H2_low_symm 2304 1489 35
Li4Fe3Mn1(PO4)4.json 6007 1696 72
Mn-O_entries.json 43040 6013 86
feff_eels_powder.inp 57334 10953 81
WAVEDER 1.11987e+06 762533 32
example21.gout 11933 2264 81
vasprun.lvel.Si2H.xml 4.37613e+07 3.43978e+06 92
DYNMAT 723 136 81
POSCAR.Fe3O4 543 248 54
LaMnO3_magnetic.mcif 3082 1186 62
srycoo.cif 2730 826 70
PROCAR.simple 44712 4055 91
SrBa2Sn2O7.json 61850 11703 81
OUTCAR.vasp.6.2.0 923841 122767 87
magnetic.example.NiO.mcif 4508 1521 66
vasprun.xml.xe 331920 26256 92
EDI.xr 1772 423 76
Cu_30_bandstructure.json 74405 21214 71
mp1048_raw_defect_energies.json 1819 728 60
CuCl.cif 1396 469 66
POSCAR 1266 159 87
Na2Fe2PAsO4S4.json 5875 1391 76
Traj_XDATCAR 231007 88695 62
PF_sd_1622133.cif 6312 2212 65
MgNiF6.cif 1063 445 58
vasprun.xml.scan 3.42141e+06 305203 91
OUTCAR_merged_numbers 69415 13004 81
bad_occu.cif 5480 2155 61
XDATCAR.MD 15516 6431 59
Si_phonon_bandstructure.json 189567 52985 72
V2O3.cif 1825 938 49
vasprun.xml.nonlm 3.72157e+07 2.07913e+06 94
CONTCAR.Li2O 10859 480 96
Li8Fe2NiCoO8.cif 2047 649 68
cif_finite_precision_frac_coord_error.cif 1457 691 53
Fe2O3_exp.json 12659 781 94
orcc_1003.cif 2116 784 63
XDATCAR_5 756 156 79
test_toec_data.json 44135 8361 81
WAVECAR.frac_encut 4480 3173 29
POTCAR 772006 278600 64
La4Fe4O12.cif 1569 570 64
vasprun.xml.lobster.spin 1.11239e+07 955374 91
Senegalite_implicit_hydrogen.cif 1950 885 55
vasprun.xml.dielectric_6.0.8 1.46724e+06 165509 89
OUTCAR.lepsilon_old_born 3.34791e+06 470433 86
CON_vesta.xyz 7808 1897 76
LobsterCompleteDos_nonspin.json 2381 694 71
ir_spectra_mp-991652_DDB.json 4856 1358 72
vasprun.xml.wrong_sp 331919 26264 92
LiTiO2_batt.json 52933 4177 92
KPOINTS.forcehybridlikecalc 99 95 4
MnO2_batt.json 144133 31689 78
XDATCAR_4 652 123 81
lifepo4.xml 1.54245e+07 914166 94
vasprun.xml.LiF 337133 27383 92
feff.inp 645 371 42
sio2.pw.in 1158 549 53
OUTCAR_fc 123727 20603 83
Al3F9_distorted.json 2879 983 66
INCAR.3 284 262 8
Cod_4115344.cif 13785 4556 67
vasprun.xml.unconverged 3.79126e+06 244747 94
POSCAR_overlap 381 138 64
xmu.dat 8090 3074 62
KPOINTS.explicit_tet 145 122 16
costdb_1.csv 281 200 29
acetylene.xyz 199 84 58
WAVECAR.H2.ncl 4480 2861 36
WAVEDERF.Si 9.09621e+06 1.50588e+06 83
vasprun.xml.r2scan 3.42047e+06 305149 91
N2_12103_bandstructure.json 3.5715e+06 293785 92
Li10GeP2S12.cif 1834 576 69
POSCAR.Li2O 4374 413 91
PARAMETERS 207 175 15
LobsterCompleteDos_spin.json 3083 773 75
multiple_frame_xyz.xyz 996298 352069 65
vasprun.xml.Al 336275 30848 91
bcc_1927.cif 2245 747 67
NiO_19009_bandstructure.json 81873 23240 72
UNK.N2.std 248932 215495 13
costdb_2.csv 411 209 49
Fe3O4.cif 2206 809 63
INCAR.2 285 262 8
orci_1010.cif 1751 698 60
PROCAR 1.40534e+06 116612 92
PF_sd_1908491.cif 5237 1851 65
OUTCAR.CL 3.02906e+06 424317 86
Li4Fe3Mn1(PO4)4.cif 2862 779 73
vasprun.bad_random_seed.xml 3.14959e+06 566826 82
MgVO_batt.json 15534 3623 77
UNK.H2.ncl 77868 74515 4
WAVECAR.H2_low_symm.gamma 1296 884 32
mp1048_defect_formation_energies.json 4901 742 85
vasprun.xml.unknown 3.42137e+06 305199 91
CsI3Pb.cif 10878 3595 67
Traj_Combine_Test_XDATCAR_1 231007 88751 62
mp1487_raw_defect_energies.json 1347 472 65
magnetic.ncl.example.GdB4.mcif 3765 1392 63
POSCAR.tricky_symmetry 4044 1194 70
FePO4a.cif 2601 696 73
orac_632475.cif 932 445 52
Si.pwscf.out 12071 3572 70
LOCPOT 596629 204686 66
cif_implicit_hydrogens_cod_1011130.cif 4917 1724 65
vasprun.xml.dfpt.phonon 2.96624e+06 169853 94
LobsterCompleteDos_MnO_nonspin.json 3040 872 71
Traj_Combine_Test_XDATCAR_Full 462007 176456 62
CsSnI3.cif 1109 439 60
FeF3_batt.json 32177 3035 91
structure_MnO.json 634 368 42
ICSD59959.cif 2628 1169 56
vasprun.xml.magmom_ldau 5.10991e+06 417763 92
Mg_batt.json 3441 1417 59
KPOINTS 4211 777 82
vasprun.xml.vdw 1.18038e+06 64975 94
vasprun_Si_bands.xml 1.49116e+06 113424 92
OUTCAR.stopped 7.03808e+06 1.0652e+06 85
PF_sd_1011081.cif 4062 1465 64
log_fiesta 39007 7154 82
DOSCAR.lobster.nonspin 1349 419 69
bad_vasprun.xml 36054 5966 83
rhomb_1170.cif 1627 650 60
VBr2_971787_bandstructure.json 80462 23525 71
OUTCAR.LOPTICS.vasp544 160873 28945 82
vasprun.xml.lobster.nonspin 322805 27097 92
vasprun.GW0.xml 410605 52013 87
Fe.cif 3885 1386 64
PF_sd_1601634.cif 5036 1915 62
KPOINTS_band.lobster 26331 4629 82
LobsterCompleteDos_MnO.json 4234 1096 74
CHGCAR.spin 4.02636e+06 1.28304e+06 68
structure_CO2.json 2433 482 80
Cod_2100513.cif 28970 6311 78
assimilated.json 128 135 -5
vasprun.charged.xml 353109 32904 91
magnetic.disordered.example.CuMnO2.mcif 3846 1486 61
vasprun.xml.dielectric 254683 28855 89
vasprun.xml.LiH_bad_efermi 361527 27722 92
NaCl_complete_ph_dos.json 13581 5677 58
SrTiO3_phonon_bandstructure.json 5.87263e+06 1.87983e+06 68
OUTCAR.BaTiO3.polar 232676 33174 86
fit_symm_s1.vasp 382 246 36
complete_cohp_lobster.json 43017 11793 73
LiFePO4.vasp 1516 335 78
Li_no_projected.xml 77687 8428 89
PF_sd_1704003.cif 7601 2204 71
HEADER 2900 1104 62
vasprun.split.charged.xml 36522 6268 83
OUTCAR.icorelevel 82352 14017 83
complete_dos.json 2.38846e+06 117757 95
template_input_file.txt 115 143 -24
feff_eels_x.inp 57340 10951 81
PF_sd_1500382.cif 4932 1724 65
Li2O.cif 5517 1792 68
btet_1915.cif 1811 692 62
NaCl_ph_dos.json 7542 3052 60
ieee_conversion_data.json 132176 9982 92
vasprun.xml.dfpt 3.00868e+06 209837 93
CoO19128.cif 1751 702 60
PC_frag1.xyz 162 123 24
TFSI.xyz 461 262 43
EC.xyz 563 266 53
PC.xyz 419 207 51
water_cluster_K.xyz 1546 763 51
water_cluster_Mg.xyz 1345 679 50
LiEC.xyz 455 223 51
phsh.xyz 1459 607 58
POTCAR.Fe_pv 187290 69962 63
WAVECAR 0 28 -inf
test_lambda.json 132 98 26
neb_analysis2.json 57848 14243 75
CONTCAR 4956 976 80
homo_lumo_nan_values.qcout 123378 26480 79
so2_scan_opt.log 522397 29425 94
killed.qcout 45003 11854 74
H2O_gau_vib.out 260386 39308 85
unable_to_determine_lambda_in_geom_opt.qcout 153176 35782 77
quasirrho_gaufreq.log 2.4876e+06 722042 71
partial_hessian.qcinp 623 302 52
extra_scf_print.qcout 1.4807e+06 443068 70
Ethane_e.pdb 623 220 65
acene-n_gaussian09_opt.out 424828 66941 84
aux_mpi_time_mol.qcout 38641 10796 72
hf_opt_failed.qcout 16002 4598 71
qchem43_batch_job.qcout 29783 9725 67
so2_scan.log 123745 9191 93
hf.qcout 4852 2378 51
pt_dft_180.0.qcout 113477 15101 87
ferrocenium_1pos.qcout 455467 82200 82
ethane.mol 786 213 73
ethane.gjf 382 239 37
dh.xyz 251 154 39
g305_hb.txt 4780 1842 61
freq_seg_too_small.qcout 18579 6862 63
CdBr2.qcout 73121 11170 85
opt_fail_no_message.qcout 77479 15985 79
quinoxaline_anion.qcout 210587 31955 85
MgBF4_b_overalpped.qcout 13043 4451 66
basis2_mixed.inp 1005 375 63
pcm_solvent_deprecated.qcout 14897 4611 69
time_nan_values.qcout 35365 7366 79
scf_no_message_fail.qcout 9064 3642 60
hirshfeld_population.qcout 18548 5295 71
MethylPyrrolidine_drawn.gjf 2819 811 71
c60.xyz 3606 632 82
l-cysteine.out 338165 57220 83
h2o_aimd.qcout 65709 13202 80
l-cysteine.inp 855 498 42
methane.log 61774 11170 82
no_reading.qcout 3405 1678 51
CH2O_CO2.log 82538 15149 82
insufficient_memory.qcout 24058 8730 64
H2O_scan_G16.out 312107 21004 93
Carbon_Disulfide.xyz 97 90 7
MgBF4_b_overalpped.qcinp 375 222 41
negative_eigen.qcout 23203 8316 64
crazy_scf_values.qcout 319548 61577 81
not_enough_total_memory.qcout 607326 163297 73
H2O_gau.out 70123 11938 83
scf_opt_no_message_fail.qcout 9065 3646 60
tfsi_nbo.qcout 145606 32530 78
thiophene_wfs_5_carboxyl.qcout 92384 18263 80
pcm_solvent_qc42_format.qcinp 1366 509 63
gmd_scf.qcout 60474 15689 74
ghost_atoms.qcout 14034 5056 64
exit_code_134.qcout 10617 4103 61
crowd_nbo_charges.qcout 536675 106243 80
crowd_gradient_number.qcout 73861 21195 71
b12h12.xyz 1018 362 64
so2_td.log 18266 5888 68
chelpg_charges.qcout 20906 7280 65
bsse.qcout 15612 5652 64
RhB18_adf.inp 1490 592 60
adf.out 135897 23225 83
logfile 17037 2365 86
hf-rimp2.qcout 11228 4066 64
hf_wb97xd_gen_scfman.qcout 157541 28346 82
hf_b3lyp.qcout 10186 3706 64
hf_tpssh.qcout 10068 3699 63
hf_lxygjos.qcout 11664 4246 64
hf_mp2.qcout 9773 3652 63
hf_mosmp2.qcout 11492 4130 64
hf_xygjos.qcout 12389 4363 65
hf_xyg3.qcout 10638 3872 64
hf_hf.qcout 9349 3513 62
hf_riccsd(t).qcout 17129 5063 70
hf_cosmo.qcout 10313 3995 61
hf_pcm.qcout 10174 3967 61
hf_ccsd(t).qcout 16934 4965 71
hf_qcisd(t).qcout 21281 6472 70
NucVeloc.velocities 957794 277126 71
mg2dig_nvt_langevin.inp 5111 1939 62
molecule_read_error.qout 4919 2631 47
nbo5_1.qout 184524 36190 80
pt_n2_gs_rimp2_pvqz_90.0.qcout 50298 11311 78
1570.qout 1.89119e+06 73974 96
lebdevpts.qout 16742 5365 68
isosvp_water_single.qcout 15174 6173 59
nbo7_1.qout 1.19831e+06 308320 74
pes_scan_single_variable.qout 4.62519e+06 642735 86
os_gap.qout 1.37001e+07 3.83074e+06 72
roothaan_diis_gdm.qout 1.47793e+06 133754 91
cmirs_dielst10_single.qcout 16225 6481 60
basis_not_supported.qout 6498 3246 50
1746.qout 1.91565e+06 92920 95
isosvp_dielst10.qcout 27791 7111 74
nbo7_inf.qout 2.71445e+07 7.33644e+06 73
1570_2.qout 325841 47703 85
Optimization_no_equal.qout 133162 20158 85
VCLi_solv_eps10.qcout 246600 41002 83
gdm.qout 26612 9437 65
almo.out 22551 7427 67
fodft.out 17072 5429 68
VC_solv_eps10.qcout 248270 54407 78
mpi_error.qout 173 148 14
fodft_2.out 17225 5425 69
ts.out 111104 25620 77
nbo.qout 424727 77846 82
fodft_3.out 17273 5434 69
custom_gdm_gdmqls_opt.qout 546371 149666 73
cdft_simple.qout 17600 6458 63
2068.qout 1.88662e+06 204100 89
VCGenSCFMan.qcout 25067 7725 69
2620.qout 2.32865e+06 256673 89
custom_smd.qin 1389 564 59
N2.qcout 16958 5615 67
MECLi_solv_eps10.qcout 1.00749e+06 146050 86
pod1.out 15438 5995 61
pod2_gs.out 15482 6012 61
pes_scan_double_variable.qout 1.17202e+07 1.86861e+06 84
switch_to_cartesian.qout 2.90757e+06 933121 68
e2pert.qin 95462 17922 81
DinfH.qout 82255 12677 85
Frequency_no_equal.qout 103092 27298 74
pt_n2_n_wb_180.0.qcout 77007 15359 80
pes_scan.qin 991 537 46
isosvp_water.qcout 27794 7089 74
gap.qout 21626 8774 59
cmirs_benzene_single.qcout 16173 6480 60
unexpected_ts.out 531391 100769 81
3C.qout 2.23995e+07 6.31089e+06 72
nbo7.qin 510 300 41
svd_failed.qout 210842 62965 70
cdft_dc.qout 60001 10650 82
pcm.qin 857 480 44
pt_n2_trip_wb_90.0.qcout 346602 55070 84
nbo7_2.qout 2.83281e+06 775073 73
cmirs_water_single.qcout 16302 6536 60
cmirs_benzene.qcout 28424 7269 74
single_point.qout 20237 7616 62
hyper.qout 2.71445e+07 7.33644e+06 73
ccsdt.qout 24319 8327 66
isosvp_dielst10_single.qcout 15171 6163 59
VC_solv_eps10.2.qcout 34961 11481 67
v6_old_driver.out 162457 31169 81
nbo7_3.qout 767247 190492 75
ccsd.qout 36112 10823 70
unable.qout 3.6297e+06 1.16186e+06 68
cmirs_dielst10.qcout 28474 7271 74
frag_1.xyz 199 105 47
frag_2.xyz 199 114 43
HESS 1933 915 53
132.0 1152 802 30
Si_cluster_2.xyz 496 289 42
thiane2.sdf 1549 374 76
cyclohexane2.xyz 886 281 68
k2.sdf 1860 458 75
oxygen2.xyz 39 54 -38
ethene2.xyz 297 143 52
t5.xyz 1768 574 68
t4.xyz 1768 574 68
grouped_mol_list.txt 274 141 49
cyclohexane1.xyz 886 283 68
thiane1.sdf 1549 377 76
k1.sdf 1851 448 76
ethene1.xyz 297 141 53
oxygen1.xyz 35 50 -43
Si2O_cluster_perturbed.xyz 186 161 13
t1.xyz 1278 404 68
t3.xyz 1278 409 68
Si_cluster_rotated.xyz 495 287 42
t2.xyz 1278 405 68
j2.xyz 1768 567 68
thiane_ethynyl2.sdf 1733 421 76
j1.xyz 1768 565 68
mol_list.txt 197 115 42
thiane_ethynyl1.sdf 1759 437 75
Si_cluster_permuted.xyz 489 170 65
Si_cluster.xyz 489 140 71
cdi_23_2.xyz 4905 1246 75
Si2O_cluster.xyz 186 133 28
cdi_23_1.xyz 4905 1417 71
Si_cluster_perturbed.xyz 492 291 41
toluene2.xyz 739 264 64
toluene1.xyz 739 264 64
Si2O_cluster_2.xyz 186 149 20
Si2O_cluster_rotated.xyz 186 158 15
Si2O_cluster_permuted.xyz 186 143 23
c1.xyz 1768 567 68
benzene1.xyz 592 218 63
c2.xyz 1768 564 68
benzene2.xyz 592 214 64
MgBH42.xyz 552 217 61
thiophene2.xyz 627 273 56
thiophene1.xyz 606 227 63
mol_1_3_bond.qcout 194729 32472 83
molecule_with_halogen_bonds_2.xyz 1042 379 64
molecule_with_halogen_bonds_1.xyz 1243 364 71
coc-115925-9326-14.res 1600 907 43
spins-in-last-col.res 2956 917 69
CuO.json 3566 813 77
mag_orderings_test_cases.json 230324 28513 88
Cr2FeS4.json 34445 1552 95
Cr2NiO4.json 5425 934 83
LiMnPO4.json 75396 4085 95
Ta2CoO6.json 24715 1754 93
Ca3Co2O6.json 10027 1779 82
Ni(SbO3)2.json 12542 2288 82
Cr2WO6.json 3435 649 81
MnNi2Sn.json 15055 1609 89
MnSi.json 11969 1133 91
CoS2.json 16345 1568 90
Mn3Al.json 15224 1578 90
LaMnO3.json 4000 860 78
NbFe2.json 8640 953 89
vasp_inputs_for_grid_check.json 8.6504e+06 944476 89
NaCl_partial_dos.dat 12280 3872 68
POSCAR-NaCl 743 138 81
POSCAR-unitcell 2222 551 75
FORCE_CONSTANTS 860165 19492 98
NaCl_band.yaml 485041 72115 85
NaCl_phonopy.yaml 11868 954 92
NaCl_total_dos.dat 8260 2702 67
shared_ops.pkl 57712 791 99
point_ops.pkl 8999 405 95
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func_group_test_no_h.mol 910 277 70
func_group_test.mol 1554 388 75
CH4.nwout 239127 38155 84
ch4.nw 849 261 69
H4C3O3_1.nwout 689937 120528 83
CH3CH2O.nwout 802979 142393 82
N2O4.nwout 806943 125344 84
anthrachinon_wfs_15_carboxyl.nwout 1.93835e+06 367560 81
anthrachinon_wfs_16_ethyl.nwout 3.48915e+06 645188 82
C1N1Cl1_1.nwout 4448 1451 67
phen_tddft.log 117272 21304 82
CONTCAR_bulk 7343 348 95
thermal_displacement_matrices.yaml 107270 15674 85
csentries_o_ads.json 12805 2074 84
ZnO-wz.cif 1995 934 53
Au_slab_init.cif 1201 512 57
La_fcc_entries.txt 46578 11299 76
ucell_entries.txt 11422 1956 83
MgO_slab_entries.txt 8340 1025 88
La_hcp_entries.txt 60827 14831 76
isolated_O_entry.txt 805 470 42
Cu_slab_init.cif 1225 518 58
icsd_LiCoO2.cif 2104 734 65
Cu_slab_fin.cif 1225 589 52
icsd_TeI.cif 2518 1140 55
icsd_batio3.cif 2627 1122 57
Cu_entries.txt 96336 14711 85
csentries_slabs.json 4798 1210 75
Ni_fcc_111_adatom_bridge_1x1.cif 1298 502 61
Fe_bcc_100_zigzag_rt2xrt2.cif 2333 596 74
Ni_fcc_111_adatom_ht_1x1.cif 1298 502 61
Ni_fcc_111_adatom_ft_1x1.cif 1297 499 62
Si_diamond_100_2x1.cif 2147 605 72
Ni_fcc_100_missing_row_1x1.cif 1671 507 70
Ni_fcc_111_adatom_t_1x1.cif 1297 489 62
Si_diamond_110_1x1.cif 1957 574 71
Ni_fcc_111_adatom_h_1x1.cif 1298 497 62
Si_diamond_111_1x2.cif 2715 739 73
Ni_fcc_111_missing_row_1x2.cif 1672 544 67
Ni_fcc_110_missing_row_1x2.cif 2423 571 76
CP2K-GTENSOR-1_0.data 1263 292 77
include.inc 87 105 -21
Static-ALPHA_k1-1.pdos 705 250 65
CP2K-CHI-1_0.data 939 300 68
cp2k.inp 3728 1260 66
CP2K-HYPERFINE-1_0.eprhyp 929 247 73
Si 3652 1005 72
CP2K-1.dos 259 153 41
cp2k.out 78876 11745 85
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ldos.inp 256 162 37
ldos03.dat 7286 2692 63
pot.inp 1396 509 64
ICSD_170.cif 5997 1808 70
mgb2_nscf.abo 109088 22801 79
O.GGA_PBE-JTH-paw.xml 570592 219821 61
si.cif 1579 593 62
Si2_GSR.nc 7072 1663 76
ge.oncvpsp 590 299 49
mgb2_nscf.log 47719 9041 81
H-wdr.oncvpsp 57451 14016 76
14-Si.LDA.fhi 135868 53420 61
Pb-d-3_r.psp8 569 327 43
mgb2_scf.log 69562 11297 84
14si.pspnc 305169 119803 61
mgb2_scf.abo 81064 15474 81
14si.4.hgh 811 324 60
sic_relax.abo 49268 12020 76
gan.cif 903 399 56
badyaml.log 10148 2710 73
LFP_POSCAR_s 1558 374 76
LFP_POSCAR_e 1558 376 76
pztfcm.npy 7328 1610 78
becops.pkl 2645 455 83
sharedops.npy 74979 9685 87
istops.npy 1095 553 49
pointops.npy 11245 1935 83
fcmops.pkl 3772 688 82
pztist.npy 2240 631 72
pb2tizro6.json 1690 498 71
pztborn.npy 848 416 51
pt_n2_wb97mv_0.0.in 1736 636 63
pt_test_mol.xyz 788 285 64
detailed_voronoi_container_coordination_numbers_1.png 28122 23428 17
test_A--2_SO2_icsd_24645.json 2727 604 78
test_TS--3_ClF3_icsd_203121.json 7465 1459 80
test_T--4_CCl4_icsd_246796.json 37730 5405 86
test_TT_1--9_RbTh3F13_icsd_9915.json 7535 1228 84
test_PB--7_PaCl5_icsd_15391.json 5546 1092 80
test_SS--4_XeO2F2_icsd_10203.json 4586 821 82
test_SBT--8_PuBr3_icsd_31588.json 3493 644 82
test_T--4_SiO2_icsd_34927.json 3158 778 75
test_T--5_cod_YMn0.63In0.37O3_4105420.json 8999 1565 83
test_TL--3_BF3_icsd_20904.json 7778 1927 75
test_S--4_BaCuSi4O10_icsd_71865.json 14709 1595 89
test_TY--3_K2SO3_icsd_60762.json 2977 707 76
test_TL--3_CaCO3_icsd_32100.json 4876 988 80
test_O--6_NaCl_icsd_61662.json 840 438 48
test_S--4_BaCrSi4O10_icsd_83463.json 14808 1684 89
test_S--5_V2O5_icsd_41030.json 3501 802 77
test_C--8_CsCl_icsd_622367.json 768 391 49
test_T--4_LiNdP4O12_icsd_14.json 9117 1801 80
test_SS--4_SeF4_icsd_85451.json 4723 1069 77
test_L--2_CO2_icsd_16428.json 2814 583 79
test_TL--3_CaCO3_icsd_40107.json 2559 670 74
test_L--2_Cu2O_icsd_52043.json 1574 491 69
test_A--2_KNO2_icsd_36202.json 1285 535 58
test_S--5_BrF5_icsd_31690.json 5496 957 83
test_T--4_ZrSiO4_icsd_69643.json 3250 828 75
test_T--4_FePO4_icsd_4266.json 4566 1069 77
test_S--1_ClF_icsd_406442.json 2260 707 69
test_T--6_MoS2_icsd_38401.json 972 451 54
test_O--6_Sr3Fe2O7_icsd_2648.json 9646 1022 89
test_T--4_CrPO4_icsd_60836.json 9255 1500 84
test_TY--3_NH3_icsd_29321.json 3791 737 81
test_S--1_CO_icsd_26962.json 2052 557 73
test_O--6_LaFeO3_icsd_93611.json 4644 903 81
test_T--5_PF5_icsd_62554.json 3113 693 78
test_I--12_Mg3Cr2Al18_icsd_606797.json 12104 1514 87
test_SA--8_ThMo2O8_icsd_37236.json 19679 2497 87
test_S--4_BaFeSi4O10_icsd_6256.json 14132 1634 88
test_ST--7_K2TaF7_icsd_46005.json 9215 1701 82
test_L--2_HgCl2_icsd_23277.json 2926 726 75
test_L--2_XeF2_icsd_260950.json 985 454 54
test_S--4_Pd2P2O7_icsd_415239.json 5720 1260 78
test_S--4_XeF4_icsd_26626.json 2558 779 70
test_SA--8_ThTi2O6_icsd_27017.json 4772 1088 77
test_S--4_PdSO4_icsd_79559.json 5814 1175 80
test_T--4_SiO2_icsd_174.json 2494 738 70
se_mp-5020.json 124900 20114 84
se_mp-7000.json 186870 19964 89
se_mp-743972.json 1.06697e+07 1.26468e+06 88
LiTFSi.xyz 788 288 63
EMC.xyz 739 199 73
PbTe_bandstructure.json 25688 7893 69
N2_bandstructure.json 649512 66278 90
vasprun_spin.xml 1.80474e+06 123792 93
EC-12.qout 49244 15808 68
PC01.qout 63007 19322 69
CHGCAR 26 51 -96
gruneisen_band_Si.yaml 307899 50555 84
gruneisen_mesh_InP.yaml 1.24275e+06 220020 82
gruneisen_eq_plus_minus_InP.yaml 319505 52142 84
gruneisen_mesh_only_one_q_InP.yaml 1199 427 64
gruneisen_mesh_InP_without_struct.yaml 1.24208e+06 219789 82
gruneisen_mesh_Si.yaml 1.24275e+06 228080 82
POSCAR_Si 512 118 77
POSCAR_InP 495 129 74
structure_mp-12103.json 607 337 44
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CHGCAR.FePO4 2.62755e+06 625888 76
Fe_gb_init.cif 1774 537 70
Zn_gb_init.cif 5917 1015 83
Cu_mp-30_primitive.cif 690 347 50
Mo_gb_init.cif 1781 547 69
Cu_mp-30_conventional_standard.cif 828 382 54
Pa_mp-62_conventional_standard.cif 736 375 49
Be_gb_fin.cif 5916 1461 75
Bi_mp-23152_primitive.cif 736 371 50
Br_mp-23154_conventional_standard.cif 1012 451 55
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site2_k_xanes.json 5779 1704 71
LiCoO2_k_xanes.json 3270 1361 58
ZnO_l2_xanes.json 3435 1290 62
site1_k_xanes.json 5766 1704 70
ZnO_l3_xanes.json 3440 1309 62
LiCoO2_k_exafs.json 9167 3806 58
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ethylene.xyz 297 150 49
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kappa.txt 1635 729 55
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overlap_populations.xyz 2187 368 83
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vasprun.xml.chemical_shift.scstep 996265 73222 93
core.diff.chemical.shifts.OUTCAR 1.07254e+06 105442 90
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lobsterout.twospins 1834 983 46
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lobsterout.onethread 2011 1054 48
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CTRL 3164 1387 56
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cohp.str 13110 4526 65
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FATBAND_si3_3p_y.lobster 100057 14274 86
FATBAND_o7_2p_x.lobster 100056 14377 86
FATBAND_o8_2p.lobster 195346 16136 92
FATBAND_o5_2p.lobster 195346 16221 92
FATBAND_si2_3p.lobster 195347 16325 92
FATBAND_o7_2p.lobster 195346 16199 92
FATBAND_o9_2p.lobster 195346 16217 92
lobster_band_structure_spin.json 1.64827e+06 119333 93
FATBAND_si1_3p.lobster 195347 16362 92
FATBAND_o4_2p.lobster 195346 16192 92
lobster_band_structure.json 826842 60998 93
FATBAND_si3_3p.lobster 195347 16317 92
FATBAND_o6_2p.lobster 195346 16141 92
pztstructs2.json 11949 1110 91
bestsqs_nacl.out 1171 222 81
bestsqs_pzt.cif 894 363 59
pztstructs.json 14588 884 94
bestsqs_pzt.out 805 224 72
bestsqs_nacl.cif 1269 366 71
perfect_match_zzn_rs.json 1042 401 62

negative numbers mean file size increased during compression

@janosh
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janosh commented Jul 5, 2023

@JaGeo @rkingsbury @arosen93 If anybody feels like chipping away at the above-mentioned issues, feel free to checkout the compress-test-files branch and open a PR to that same branch.

@rkingsbury
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@JaGeo @rkingsbury @arosen93 If anybody feels like chipping away at the above-mentioned issues, feel free to checkout the compress-test-files branch and open a PR to that same branch.

Thanks for the initiative @janosh ! I'll try to help out over the next few weeks. I'm honestly amazed at how much potential size reduction we can get this way.

janosh and others added 25 commits July 11, 2023 13:44
including fixes for all tests in test_structure.py
* fix test_exp_entries.py

* fix test_computed_entries.py

* Fix test_mixing_scheme.py

* fix test_compatibility.py

* lint
* enable ruff PT011 and fix remaining violations

* escape special regex chars in err msg match

* fix test_chemenv_config and don't save files to pmg pkg dir
* Store site label in `site_properties`

Revise implementation to fix test failures

* Add test

* pre-commit auto-fixes

* rename single-letter vars, use snake_case

* assert len(struct.site_properties["labels"]) == len(struct) and len(set(struct.site_properties["labels"])) == 4

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
if key in dict:
    val = dict[key]
    del dict[key]

to

val = dict.pop(key, None)
make all ParseError classes inherit from pymatgen.io.core.ParseError which is a SyntaxError subclass. allows for adding line numbers and filenames to errors

class SyntaxError(Exception):
    msg: str
    lineno: int | None
    offset: int | None
    text: str | None
    filename: str | None
    if sys.version_info >= (3, 10):
        end_lineno: int | None
        end_offset: int | None
janosh and others added 2 commits July 11, 2023 14:54
* fix test_site_symmetries.py

* fix analysis tests

* Fix pymatgen/analysis tests
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Compress all test files
6 participants