Environment variable 'HYDRA_JOBS' not found

[xqh19970407]

hello! i get an error when i run——python diffcsp/run.py data=perov_5 expname=reproduction_diffcsp_perov

diffcsp/run.py:172: UserWarning: The version_base parameter is not specified. Please specify a compatability version level, or None. Will assume defaults for version 1.1 @hydra.main(config_path=str(PROJECT_ROOT / "conf"), config_name="default") /home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/defaults_list.py:251: UserWarning: In 'default': Defaults list is missing _self_. See https://hydra.cc/docs/1.2/upgrades/1.0_to_1.1/default_composition_order for more information warnings.warn(msg, UserWarning) An error occurred during Hydra's exception formatting: AssertionError() Traceback (most recent call last): File "diffcsp/run.py", line 178, in main() File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/main.py", line 94, in decorated_main _run_hydra( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/utils.py", line 394, in _run_hydra _run_app( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/utils.py", line 457, in _run_app run_and_report( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/utils.py", line 302, in run_and_report raise ex File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/utils.py", line 220, in run_and_report return func() File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/utils.py", line 458, in lambda: hydra.run( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/hydra.py", line 119, in run ret = run_job( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/core/utils.py", line 116, in run_job output_dir = str(OmegaConf.select(config, job_dir_key)) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/omegaconf.py", line 682, in select format_and_raise(node=cfg, key=key, value=None, cause=e, msg=str(e)) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/_utils.py", line 899, in format_and_raise _raise(ex, cause) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/_utils.py", line 797, in _raise raise ex.with_traceback(sys.exc_info()[2]) # set env var OC_CAUSE=1 for full trace File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/omegaconf.py", line 674, in select return select_value( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/_impl.py", line 58, in select_value node = select_node( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/_impl.py", line 93, in select_node _root, _last_key, node = cfg._select_impl( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 531, in _select_impl value = root._maybe_resolve_interpolation( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 719, in _maybe_resolve_interpolation return self._resolve_interpolation_from_parse_tree( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 584, in _resolve_interpolation_from_parse_tree resolved = self.resolve_parse_tree( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 769, in resolve_parse_tree raise InterpolationResolutionError( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 764, in resolve_parse_tree return visitor.visit(parse_tree) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/antlr4/tree/Tree.py", line 34, in visit return tree.accept(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar/gen/OmegaConfGrammarParser.py", line 206, in accept return visitor.visitConfigValue(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar_visitor.py", line 101, in visitConfigValue return self.visit(ctx.getChild(0)) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/antlr4/tree/Tree.py", line 34, in visit return tree.accept(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar/gen/OmegaConfGrammarParser.py", line 342, in accept return visitor.visitText(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar_visitor.py", line 301, in visitText return self._unescape(list(ctx.getChildren())) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar_visitor.py", line 389, in _unescape text = str(self.visitInterpolation(node)) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar_visitor.py", line 125, in visitInterpolation return self.visit(ctx.getChild(0)) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/antlr4/tree/Tree.py", line 34, in visit return tree.accept(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar/gen/OmegaConfGrammarParser.py", line 1041, in accept return visitor.visitInterpolationResolver(self) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/grammar_visitor.py", line 179, in visitInterpolationResolver return self.resolver_interpolation_callback( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 750, in resolver_interpolation_callback return self._evaluate_custom_resolver( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/base.py", line 694, in _evaluate_custom_resolver return resolver( File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/omegaconf.py", line 445, in resolver_wrapper ret = resolver(*args, **kwargs) File "/home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/omegaconf/resolvers/oc/init.py", line 38, in env raise KeyError(f"Environment variable '{key}' not found") omegaconf.errors.InterpolationResolutionError: KeyError raised while resolving interpolation: "Environment variable 'HYDRA_JOBS' not found" full_key: hydra.run.dir object_type=dict

[jiaor17]

Hi! It seems like you have not specify the parameter HYDRA_JOBS in your .env file. To resolve this, a simple choice is to set it as the absolute path of this repository you cloned.

[xqh19970407]

thank you, but i got a new error:

diffcsp/run.py:172: UserWarning: The version_base parameter is not specified. Please specify a compatability version level, or None. Will assume defaults for version 1.1 @hydra.main(config_path=str(PROJECT_ROOT / "conf"), config_name="default") /home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/defaults_list.py:251: UserWarning: In 'default': Defaults list is missing _self_. See https://hydra.cc/docs/1.2/upgrades/1.0_to_1.1/default_composition_order for more information warnings.warn(msg, UserWarning) /home/xiaoqi/miniconda3/envs/diffdock2/lib/python3.8/site-packages/hydra/_internal/hydra.py:119: UserWarning: Future Hydra versions will no longer change working directory at job runtime by default. See https://hydra.cc/docs/1.2/upgrades/1.1_to_1.2/changes_to_job_working_dir/ for more information. ret = run_job( Global seed set to 42 [2023-12-08 22:32:13,611][hydra.utils][INFO] - Instantiating Error executing job with overrides: ['data=mp_20', 'expname=reproduction_diffcsp_perov'] Error locating target 'diffcsp.pl_data.datamodule.CrystDataModule', set env var HYDRA_FULL_ERROR=1 to see chained exception. full_key: data.datamodule

Set the environment variable HYDRA_FULL_ERROR=1 for a complete stack trace.

[jiaor17]

To get more detailed error information, you can enable the HYDRA_FULL_ERROR flag by adding the following line to your .env file:

export HYDRA_FULL_ERROR=1

Run the script again and you should see more details, which will aid in further diagnosing and resolving the issue.

[xqh19970407]

i run ：

export HYDRA_FULL_ERROR=1
python diffcsp/run.py data=perov_5 expname=reproduction_diffcsp_perov

i got :

Traceback (most recent call last): File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 650, in _locate obj = import_module(mod) File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/importlib/init.py", line 127, in import_module return _bootstrap._gcd_import(name[level:], package, level) File "", line 1030, in _gcd_import File "", line 1007, in _find_and_load File "", line 986, in _find_and_load_unlocked File "", line 680, in _load_unlocked File "", line 850, in exec_module File "", line 228, in _call_with_frames_removed File "/home/hxq2/DiffCSP-main/./diffcsp/pl_data/datamodule.py", line 15, in from diffcsp.common.data_utils import get_scaler_from_data_list File "/home/hxq2/DiffCSP-main/./diffcsp/common/data_utils.py", line 8, in from pymatgen.core.structure import Structure ModuleNotFoundError: No module named 'pymatgen'

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

Traceback (most recent call last): File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/instantiate/_instantiate2.py", line 134, in _resolve_target target = _locate(target) File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 653, in _locate raise ImportError( ImportError: Error loading 'diffcsp.pl_data.datamodule.CrystDataModule': ModuleNotFoundError("No module named 'pymatgen'") Are you sure that 'datamodule' is importable from module 'diffcsp.pl_data'?

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

Traceback (most recent call last): File "/home/hxq2/DiffCSP-main/diffcsp/run.py", line 178, in main() File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/main.py", line 94, in decorated_main _run_hydra( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 394, in _run_hydra _run_app( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 457, in _run_app run_and_report( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 223, in run_and_report raise ex File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 220, in run_and_report return func() File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/utils.py", line 458, in lambda: hydra.run( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/internal/hydra.py", line 132, in run = ret.return_value File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/core/utils.py", line 260, in return_value raise self._return_value File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/core/utils.py", line 186, in run_job ret.return_value = task_function(task_cfg) File "/home/hxq2/DiffCSP-main/diffcsp/run.py", line 174, in main run(cfg) File "/home/hxq2/DiffCSP-main/diffcsp/run.py", line 93, in run datamodule: pl.LightningDataModule = hydra.utils.instantiate( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/instantiate/_instantiate2.py", line 226, in instantiate return instantiate_node( File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/instantiate/_instantiate2.py", line 333, in instantiate_node target = _resolve_target(node.get(_Keys.TARGET), full_key) File "/home/hxq2/miniconda3/envs/diffdock/lib/python3.9/site-packages/hydra/_internal/instantiate/_instantiate2.py", line 139, in _resolve_target raise InstantiationException(msg) from e

and i run:

pip install pymatgen==2022.9.21

i got :

note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for pymatgen Failed to build pymatgen ERROR: Could not build wheels for pymatgen, which is required to install pyproject.toml-based projects

i try to install pyproject.toml-based projects

pip install poetry

it seem successful, and i try to install pymatgen, but i got

note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for pymatgen Failed to build pymatgen ERROR: Could not build wheels for pymatgen, which is required to install pyproject.toml-based projects

I found that the software package that this conda environment depends on was too complex and I needed the full dependency. Or is there any way I can get it up and running? Do you use docker?

[xqh19970407]

i find a method to install pymatgen: conda install --channel conda-forge pymatgen it seem successful running. thank you very much

[gaole1111]

@xqh19970407 How did you solve it

[xqh19970407]

The above is my whole solution process, I used first

next, export HYDRA_FULL_ERROR=1

[gaole1111]

@xqh19970407 Afterwards, I executed pip install pymatgen==2022.9.21 and encountered the following error

[gaole1111]

Building wheel for pymatgen (pyproject.toml) ... error error: subprocess-exited-with-error

× Building wheel for pymatgen (pyproject.toml) did not run successfully. │ exit code: 1 ╰─> [589 lines of output] running bdist_wheel running build running build_py creating build creating build/lib.linux-x86_64-cpython-38 creating build/lib.linux-x86_64-cpython-38/pymatgen creating build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/testing.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/string.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/serialization.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/provenance.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/plotting.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/coord.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/io_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/num.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/typing.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/convergence.py -> build/lib.linux-x86_64-cpython-38/pymatgen/util creating build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/nwchem.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/cif.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/adf.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/xr.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/gaussian.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/jarvis.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/prismatic.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/babel.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/cube.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/packmol.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/wannier90.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/zeopp.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/pwscf.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/ase.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/cssr.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/fiesta.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/shengbte.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/xyz.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/lmto.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/template.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/xcrysden.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/res.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/phonopy.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/core.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io copying pymatgen/io/atat.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io creating build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_plot.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_query.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_potcar.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/feff_plot_dos.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/feff_plot_cross_section.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_config.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_structure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/get_environment.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/gaussian_analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli copying pymatgen/cli/pmg_analyze.py -> build/lib.linux-x86_64-cpython-38/pymatgen/cli creating build/lib.linux-x86_64-cpython-38/pymatgen/transformations copying pymatgen/transformations/standard_transformations.py -> build/lib.linux-x86_64-cpython-38/pymatgen/transformations copying pymatgen/transformations/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/transformations copying pymatgen/transformations/site_transformations.py -> build/lib.linux-x86_64-cpython-38/pymatgen/transformations copying pymatgen/transformations/transformation_abc.py -> build/lib.linux-x86_64-cpython-38/pymatgen/transformations copying pymatgen/transformations/advanced_transformations.py -> build/lib.linux-x86_64-cpython-38/pymatgen/transformations creating build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/mixing_scheme.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/compatibility.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/entry_tools.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/computed_entries.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/correction_calculator.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/exp_entries.py -> build/lib.linux-x86_64-cpython-38/pymatgen/entries creating build/lib.linux-x86_64-cpython-38/pymatgen/apps copying pymatgen/apps/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps creating build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/gruneisen.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/plotter.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/thermal_displacements.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/bandstructure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/ir_spectra.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon copying pymatgen/phonon/dos.py -> build/lib.linux-x86_64-cpython-38/pymatgen/phonon creating build/lib.linux-x86_64-cpython-38/pymatgen/alchemy copying pymatgen/alchemy/filters.py -> build/lib.linux-x86_64-cpython-38/pymatgen/alchemy copying pymatgen/alchemy/materials.py -> build/lib.linux-x86_64-cpython-38/pymatgen/alchemy copying pymatgen/alchemy/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/alchemy copying pymatgen/alchemy/transmuters.py -> build/lib.linux-x86_64-cpython-38/pymatgen/alchemy creating build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/mcsqs_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/bader_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/chargemol_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/enumlib_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/vampire_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/gulp_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/command_line/critic2_caller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line creating build/lib.linux-x86_64-cpython-38/pymatgen/ext copying pymatgen/ext/matproj.py -> build/lib.linux-x86_64-cpython-38/pymatgen/ext copying pymatgen/ext/cod.py -> build/lib.linux-x86_64-cpython-38/pymatgen/ext copying pymatgen/ext/optimade.py -> build/lib.linux-x86_64-cpython-38/pymatgen/ext creating build/lib.linux-x86_64-cpython-38/pymatgen/optimization copying pymatgen/optimization/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/optimization copying pymatgen/optimization/linear_assignment_numpy.py -> build/lib.linux-x86_64-cpython-38/pymatgen/optimization creating build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/plotter.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/bandstructure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/cohp.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/boltztrap.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/boltztrap2.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/core.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure copying pymatgen/electronic_structure/dos.py -> build/lib.linux-x86_64-cpython-38/pymatgen/electronic_structure creating build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/structure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/bandstructure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/site_symmetries.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/settings.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/kpath.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/groups.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/maggroups.py -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry creating build/lib.linux-x86_64-cpython-38/pymatgen/vis copying pymatgen/vis/structure_vtk.py -> build/lib.linux-x86_64-cpython-38/pymatgen/vis copying pymatgen/vis/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/vis copying pymatgen/vis/structure_chemview.py -> build/lib.linux-x86_64-cpython-38/pymatgen/vis copying pymatgen/vis/plotters.py -> build/lib.linux-x86_64-cpython-38/pymatgen/vis creating build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/units.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/bonds.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/interface.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/structure.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/surface.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/libxcfunc.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/molecular_orbitals.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/xcfunc.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/lattice.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/sites.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/periodic_table.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/spectrum.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/tensors.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/operations.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/composition.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/trajectory.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/ion.py -> build/lib.linux-x86_64-cpython-38/pymatgen/core creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/transition_state.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/adsorption.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/pourbaix_diagram.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/interface.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/quasiharmonic.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/ewald.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/piezo.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/prototypes.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/graphs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/piezo_sensitivity.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/chempot_diagram.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/disorder.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/dimensionality.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/nmr.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/bond_valence.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/phase_diagram.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/cost.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/thermochemistry.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/fragmenter.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/excitation.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/bond_dissociation.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/structure_analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/hhi.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/interface_reactions.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/surface_analysis.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/wulff.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/functional_groups.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/substrate_analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/molecule_structure_comparator.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/molecule_matcher.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/energy_models.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/path_finder.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/reaction_calculator.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/xps.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/eos.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/structure_matcher.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/local_env.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis creating build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/abiobjects.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/netcdf.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/variable.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/pseudos.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit copying pymatgen/io/abinit/abitimer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/abinit creating build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem copying pymatgen/io/qchem/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem copying pymatgen/io/qchem/utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem copying pymatgen/io/qchem/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem copying pymatgen/io/qchem/sets.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem copying pymatgen/io/qchem/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/qchem creating build/lib.linux-x86_64-cpython-38/pymatgen/io/xtb copying pymatgen/io/xtb/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/xtb copying pymatgen/io/xtb/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/xtb copying pymatgen/io/xtb/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/xtb creating build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps copying pymatgen/io/lammps/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps copying pymatgen/io/lammps/utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps copying pymatgen/io/lammps/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps copying pymatgen/io/lammps/data.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps copying pymatgen/io/lammps/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps creating build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster copying pymatgen/io/lobster/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster copying pymatgen/io/lobster/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster copying pymatgen/io/lobster/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster copying pymatgen/io/lobster/lobsterenv.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster creating build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/help.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/sets.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp creating build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/sets.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff creating build/lib.linux-x86_64-cpython-38/pymatgen/io/exciting copying pymatgen/io/exciting/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/exciting copying pymatgen/io/exciting/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/exciting creating build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/io/cp2k/outputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/io/cp2k/utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/io/cp2k/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/io/cp2k/sets.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/io/cp2k/inputs.py -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k creating build/lib.linux-x86_64-cpython-38/pymatgen/apps/borg copying pymatgen/apps/borg/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/borg copying pymatgen/apps/borg/queen.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/borg copying pymatgen/apps/borg/hive.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/borg creating build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/plotter.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/battery_abc.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/conversion_battery.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery copying pymatgen/apps/battery/insertion_battery.py -> build/lib.linux-x86_64-cpython-38/pymatgen/apps/battery creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/ferroelectricity copying pymatgen/analysis/ferroelectricity/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/ferroelectricity copying pymatgen/analysis/ferroelectricity/polarization.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/ferroelectricity creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv copying pymatgen/analysis/chemenv/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/neutron.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/xrd.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/tem.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/core.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/topological copying pymatgen/analysis/topological/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/topological copying pymatgen/analysis/topological/spillage.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/topological creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/gb copying pymatgen/analysis/gb/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/gb copying pymatgen/analysis/gb/grain.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/gb creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/solar copying pymatgen/analysis/solar/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/solar copying pymatgen/analysis/solar/slme.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/solar creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/xas copying pymatgen/analysis/xas/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/xas copying pymatgen/analysis/xas/spectrum.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/xas creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism copying pymatgen/analysis/magnetism/heisenberg.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism copying pymatgen/analysis/magnetism/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism copying pymatgen/analysis/magnetism/jahnteller.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism copying pymatgen/analysis/magnetism/analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/elasticity copying pymatgen/analysis/elasticity/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/elasticity copying pymatgen/analysis/elasticity/stress.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/elasticity copying pymatgen/analysis/elasticity/elastic.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/elasticity copying pymatgen/analysis/elasticity/strain.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/elasticity creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction copying pymatgen/analysis/structure_prediction/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction copying pymatgen/analysis/structure_prediction/substitution_probability.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction copying pymatgen/analysis/structure_prediction/substitutor.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction copying pymatgen/analysis/structure_prediction/dopant_predictor.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction copying pymatgen/analysis/structure_prediction/volume_predictor.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/interfaces copying pymatgen/analysis/interfaces/zsl.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/interfaces copying pymatgen/analysis/interfaces/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/interfaces copying pymatgen/analysis/interfaces/coherent_interfaces.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/interfaces copying pymatgen/analysis/interfaces/substrate_analyzer.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/interfaces creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity copying pymatgen/analysis/chemenv/connectivity/structure_connectivity.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity copying pymatgen/analysis/chemenv/connectivity/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity copying pymatgen/analysis/chemenv/connectivity/connectivity_finder.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity copying pymatgen/analysis/chemenv/connectivity/environment_nodes.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity copying pymatgen/analysis/chemenv/connectivity/connected_components.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/connectivity creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/structure_environments.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/voronoi.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments copying pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/scripts_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/chemenv_config.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/chemenv_errors.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/graph_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/math_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/defs_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils copying pymatgen/analysis/chemenv/utils/func_utils.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/utils creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/init.py -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files creating build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Si_SiO2_Interface.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Li2O.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/CsCl.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/TiO2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Sn.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/VO2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Si.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Pb2TiZrO6.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/NaFePO4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Li10GeP2S12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Li3V2(PO4)3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/SrTiO3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/He_BCC.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/SiO2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Li2O2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/TlBiSe2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/LiFePO4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/K2O2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/BaNiO3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/Graphite.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/structures/La2CoO4F.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util/structures copying pymatgen/util/plotly_pd_layouts.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/plotly_interface_rxn_layouts.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/util/plotly_chempot_layouts.json -> build/lib.linux-x86_64-cpython-38/pymatgen/util copying pymatgen/entries/exp_compounds.json.gz -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/calc_compounds.json.gz -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/MP2020Compatibility.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/MPCompatibility.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/entries copying pymatgen/entries/MITCompatibility.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/entries creating build/lib.linux-x86_64-cpython-38/pymatgen/entries/data copying pymatgen/entries/data/nist_gas_gf.json -> build/lib.linux-x86_64-cpython-38/pymatgen/entries/data copying pymatgen/entries/data/g_els.json -> build/lib.linux-x86_64-cpython-38/pymatgen/entries/data copying pymatgen/command_line/OxideTersoffPotentials -> build/lib.linux-x86_64-cpython-38/pymatgen/command_line copying pymatgen/symmetry/symm_data.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/symm_ops.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/symm_ops.json -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/symm_data.json -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/symmetry/symm_data_magnetic.sqlite -> build/lib.linux-x86_64-cpython-38/pymatgen/symmetry copying pymatgen/vis/ElementColorSchemes.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/vis copying pymatgen/core/py.typed -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/bond_lengths.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/periodic_table.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/libxc_docs.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/reconstructions_archive.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/quad_data.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/core/func_groups.json -> build/lib.linux-x86_64-cpython-38/pymatgen/core copying pymatgen/analysis/bvparam_1991.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/op_params.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/cn_opt_params.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/bonds_jmol_ob.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/vesta_cutoffs.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/icsd_bv.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/aflow_prototypes.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/ionic_radii.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/costdb_elements.csv -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/hhi_data.csv -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis copying pymatgen/io/lammps/CoeffsDataType.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps creating build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps/templates copying pymatgen/io/lammps/templates/md.txt -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lammps/templates creating build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster/lobster_basis copying pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster/lobster_basis copying pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster/lobster_basis copying pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/lobster/lobster_basis copying pymatgen/io/vasp/MVLGWSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/VASPIncarBase.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MITRelaxSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MPAbsorptionSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MPRelaxSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MVLRelax52Set.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MPHSERelaxSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/MPSCANRelaxSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/vdW_parameters.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/vasp_potcar_file_hashes.json -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/vasp/incar_parameters.json -> build/lib.linux-x86_64-cpython-38/pymatgen/io/vasp copying pymatgen/io/feff/MPXANESSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/MPEXELFSSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/MPEXAFSSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/feff/MPELNESSet.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/feff copying pymatgen/io/cp2k/settings.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/io/cp2k copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/strategy_files copying pymatgen/analysis/chemenv/coordination_environments/strategy_files/ImprovedConfidenceCutoffDefaultParameters.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/chemenv/coordination_environments/strategy_files copying pymatgen/analysis/diffraction/neutron_scattering_length.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/diffraction/atomic_scattering_params.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/diffraction copying pymatgen/analysis/solar/am1.5G.dat -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/solar copying pymatgen/analysis/magnetism/default_magmoms.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/magnetism copying pymatgen/analysis/structure_prediction/DLS_bond_params.yaml -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction creating build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction/data copying pymatgen/analysis/structure_prediction/data/lambda.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction/data copying pymatgen/analysis/structure_prediction/data/pair_correlation.json -> build/lib.linux-x86_64-cpython-38/pymatgen/analysis/structure_prediction/data running build_ext Compiling pymatgen/optimization/linear_assignment.pyx because it changed. [1/1] Cythonizing pymatgen/optimization/linear_assignment.pyx building 'pymatgen.optimization.linear_assignment' extension creating build/temp.linux-x86_64-cpython-38 creating build/temp.linux-x86_64-cpython-38/pymatgen creating build/temp.linux-x86_64-cpython-38/pymatgen/optimization gcc -pthread -B /data1/anaconda3/envs/gl/compiler_compat -Wl,--sysroot=/ -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -Wstrict-prototypes -fPIC -I/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/numpy/core/include -I/data1/anaconda3/envs/gl/include/python3.8 -c pymatgen/optimization/linear_assignment.c -o build/temp.linux-x86_64-cpython-38/pymatgen/optimization/linear_assignment.o In file included from /tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/numpy/core/include/numpy/ndarraytypes.h:1830, from /tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/numpy/core/include/numpy/ndarrayobject.h:12, from /tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/numpy/core/include/numpy/arrayobject.h:4, from pymatgen/optimization/linear_assignment.c:1210: /tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/numpy/core/include/numpy/npy_1_7_deprecated_api.h:17:2: warning: #warning "Using deprecated NumPy API, disable it with " "#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION" [-Wcpp] 17 | #warning "Using deprecated NumPy API, disable it with " \ | ^~~ pymatgen/optimization/linear_assignment.c: In function ‘pyx_pf_8pymatgen_12optimization_17linear_assignment_16LinearAssignment_init.isra.0’: pymatgen/optimization/linear_assignment.c:19991:7: warning: ‘pyx_v_last’ may be used uninitialized in this function [-Wmaybe-uninitialized] 19991 | int pyx_v_last; | ^~~~ pymatgen/optimization/linear_assignment.c:20789:19: warning: ‘pyx_v_j2’ may be used uninitialized in this function [-Wmaybe-uninitialized] 20789 | pyx_t_5 = __pyx_v_j1; | ~~^~~~ pymatgen/optimization/linear_assignment.c:20005:7: note: ‘pyx_v_j2’ was declared here 20005 | int pyx_v_j2; | ^~~~~~ pymatgen/optimization/linear_assignment.c:21523:96: warning: ‘pyx_v_m’ may be used uninitialized in this function [-Wmaybe-uninitialized] 21523 | (pyx_v_v[pyx_v_j1]) = (((pyx_v_v[pyx_v_j1]) + (pyx_v_d[pyx_v_j1])) - pyx_v_m); | ~~~~~~~~~~~^~~~~~ pymatgen/optimization/linear_assignment.c:20001:26: note: ‘pyx_v_m’ was declared here 20001 | pyx_t_5numpy_float_t pyx_v_m; | ^~~~~ gcc -pthread -shared -B /data1/anaconda3/envs/gl/compiler_compat -L/data1/anaconda3/envs/gl/lib -Wl,-rpath=/data1/anaconda3/envs/gl/lib -Wl,--no-as-needed -Wl,--sysroot=/ build/temp.linux-x86_64-cpython-38/pymatgen/optimization/linear_assignment.o -o build/lib.linux-x86_64-cpython-38/pymatgen/optimization/linear_assignment.cpython-38-x86_64-linux-gnu.so performance hint: pymatgen/util/coord_cython.pyx:36:5: Exception check on 'dot_2d' will always require the GIL to be acquired. Possible solutions:

1. Declare 'dot_2d' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions.
2. Use an 'int' return type on 'dot_2d' to allow an error code to be returned. performance hint: pymatgen/util/coord_cython.pyx:51:5: Exception check on 'dot_2d_mod' will always require the GIL to be acquired. Possible solutions:
3. Declare 'dot_2d_mod' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions.

4. Use an 'int' return type on 'dot_2d_mod' to allow an error code to be returned. warning: pymatgen/util/coord_cython.pyx:217:25: Non-trivial type declarators in shared declaration (e.g. mix of pointers and values). Each pointer declaration should be on its own line. warning: pymatgen/util/coord_cython.pyx:266:41: Non-trivial type declarators in shared declaration (e.g. mix of pointers and values). Each pointer declaration should be on its own line.

   Error compiling Cython file:

   ...

   ensure correct shape

     fcoords1, fcoords2 = np.atleast_2d(fcoords1, fcoords2)
   
     pbc = lattice.pbc
     cdef int n_pbc = sum(pbc)
     cdef int n_pbc_im = 3 ** n_pbc
                           ^

   ---

   pymatgen/util/coord_cython.pyx:94:26: Cannot assign type 'double' to 'int' Compiling pymatgen/util/coord_cython.pyx because it changed. [1/1] Cythonizing pymatgen/util/coord_cython.pyx Traceback (most recent call last): File "/data1/anaconda3/envs/gl/lib/python3.8/site-packages/pip/_vendor/pyproject_hooks/_in_process/_in_process.py", line 353, in main() File "/data1/anaconda3/envs/gl/lib/python3.8/site-packages/pip/_vendor/pyproject_hooks/_in_process/_in_process.py", line 335, in main json_out['return_val'] = hook(hook_input['kwargs']) File "/data1/anaconda3/envs/gl/lib/python3.8/site-packages/pip/_vendor/pyproject_hooks/_in_process/_in_process.py", line 251, in build_wheel return _build_backend().build_wheel(wheel_directory, config_settings, File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/build_meta.py", line 410, in build_wheel return self._build_with_temp_dir( File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/build_meta.py", line 395, in _build_with_temp_dir self.run_setup() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/build_meta.py", line 311, in run_setup exec(code, locals()) File "", line 74, in File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/init.py", line 103, in setup return distutils.core.setup(attrs) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/core.py", line 185, in setup return run_commands(dist) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/core.py", line 201, in run_commands dist.run_commands() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 969, in run_commands self.run_command(cmd) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/dist.py", line 963, in run_command super().run_command(command) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command cmd_obj.run() File "/tmp/pip-build-env-sp9r1h1j/normal/lib/python3.8/site-packages/wheel/bdist_wheel.py", line 368, in run self.run_command("build") File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/cmd.py", line 318, in run_command self.distribution.run_command(command) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/dist.py", line 963, in run_command super().run_command(command) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command cmd_obj.run() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/command/build.py", line 131, in run self.run_command(cmd_name) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/cmd.py", line 318, in run_command self.distribution.run_command(command) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/dist.py", line 963, in run_command super().run_command(command) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/dist.py", line 988, in run_command cmd_obj.run() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/command/build_ext.py", line 89, in run _build_ext.run(self) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/command/build_ext.py", line 345, in run self.build_extensions() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/command/build_ext.py", line 467, in build_extensions self._build_extensions_serial() File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/_distutils/command/build_ext.py", line 493, in _build_extensions_serial self.build_extension(ext) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/setuptools/command/build_ext.py", line 250, in build_extension _build_ext.build_extension(self, ext) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/Cython/Distutils/build_ext.py", line 130, in build_extension new_ext = cythonize( File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/Cython/Build/Dependencies.py", line 1154, in cythonize cythonize_one(*args) File "/tmp/pip-build-env-sp9r1h1j/overlay/lib/python3.8/site-packages/Cython/Build/Dependencies.py", line 1321, in cythonize_one raise CompileError(None, pyx_file) Cython.Compiler.Errors.CompileError: pymatgen/util/coord_cython.pyx [end of output]

   note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for pymatgen Failed to build pymatgen ERROR: Could not build wheels for pymatgen, which is required to install pyproject.toml-based projects

[xqh19970407]

@gaole1111 conda install --channel conda-forge pymatgen

[gaole1111]

Why did you use your conda install -- channel conda forge pymatgen method and cannot solve the problem of downloading pip install pymatgen=2022.9.21

[gaole1111]

@xqh19970407

[gaole1111]

(gl) root@ubuntu:/data2/gl/DiffCSP-main# conda install --channel conda-forge pymatgen Collecting package metadata (current_repodata.json): / WARNING conda.models.version:get_matcher(538): Using . with relational operator is superfluous and deprecated and will be removed in a future version of conda. Your spec was 1. 7.1., but conda is ignoring the .* and treating it as 1.7.1 done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Solving environment: failed with repodata from current_repodata.json, will retry with next repodata source.

ResolvePackageNotFound:

• anaconda/cloud/conda-forge/noarch::prompt-toolkit==3.0.29=pyha770c72_0
• anaconda/cloud/conda-forge/noarch::ptyprocess==0.7.0=pyhd3deb0d_0
• anaconda/cloud/conda-forge/noarch::backports==1.0=py_2
• anaconda/cloud/conda-forge/linux-64::jedi==0.18.1=py38h578d9bd_1
• anaconda/cloud/conda-forge/noarch::traitlets==5.2.1.post0=pyhd8ed1ab_0
• anaconda/cloud/pytorch/noarch::pytorch-mutex==1.0=cuda
• anaconda/cloud/conda-forge/linux-64::zeromq==4.3.4=h9c3ff4c_0
• anaconda/cloud/pytorch/linux-64::pytorch==1.11.0=py3.8_cuda11.3_cudnn8.2.0_0
• anaconda/cloud/pytorch/linux-64::torchaudio==0.11.0=py38_cu113
• anaconda/cloud/conda-forge/noarch::pickleshare==0.7.5=py_1003
• anaconda/cloud/conda-forge/noarch::matplotlib-inline==0.1.3=pyhd8ed1ab_0
• anaconda/cloud/conda-forge/linux-64::ipython==7.33.0=py38h578d9bd_0
• anaconda/cloud/conda-forge/noarch::backports.functools_lru_cache==1.6.4=pyhd8ed1ab_0
• anaconda/cloud/conda-forge/linux-64::libuuid==2.32.1=h7f98852_1000
• anaconda/cloud/conda-forge/linux-64::debugpy==1.4.1=py38h709712a_0
• anaconda/cloud/conda-forge/linux-64::xeus==1.0.4=h7d0c39e_0
• anaconda/cloud/pytorch/linux-64::torchvision==0.12.0=py38_cu113
• anaconda/cloud/conda-forge/noarch::pexpect==4.8.0=pyh9f0ad1d_2
• anaconda/cloud/conda-forge/linux-64::python_abi==3.8=2_cp38
• anaconda/cloud/conda-forge/noarch::parso==0.8.3=pyhd8ed1ab_0
• anaconda/cloud/conda-forge/linux-64::libsodium==1.0.18=h36c2ea0_1
• anaconda/cloud/pytorch/linux-64::ffmpeg==4.3=hf484d3e_0
• anaconda/cloud/conda-forge/noarch::wcwidth==0.2.5=pyh9f0ad1d_2
• anaconda/cloud/conda-forge/noarch::backcall==0.2.0=pyh9f0ad1d_0
• anaconda/cloud/conda-forge/noarch::decorator==5.1.1=pyhd8ed1ab_0
• anaconda/cloud/conda-forge/noarch::pygments==2.12.0=pyhd8ed1ab_0
• anaconda/cloud/conda-forge/linux-64::xeus-python==0.12.5=py38hcf90354_2

[xqh19970407]

try: pip install pymatgen -i https://pypi.tuna.tsinghua.edu.cn/simple

[gaole1111]

hello,brother. The installed version is inconsistent, but it still hasn't been resolved

[gaole1111]

@xqh19970407