pyiron_atomistics:pyiron_atomistics-用于计算材料科学中原子模拟的集成开发环境（IDE）
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2021-03-21
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pyiron_atomistics:pyiron_atomistics-用于计算材料科学中原子模拟的集成开发环境（IDE） （357个子文件） 
Fe_GGA.atomicdata 0B run_sphinx_2.6.1.bat 0B setup.cfg 354B CHGCAR 395KB CHGCAR_empty 0B CHGCAR_no_spin 392KB CHGCAR_spin 785KB CHGCAR_water 647B CONTCAR 512B CONTCAR_Mg 1005B .coveragerc 137B potentials_vasp.csv 32KB periodic_table.csv 15KB potentials_lammps.csv 3KB potentials_vasp_pbe_default.csv 1KB potentials_vasp_lda_default.csv 1KB potentials_sphinx.csv 97B potentials_sphinx_jth_default.csv 22B forces_water.dat 36KB positions_water.dat 36KB fftwisdom.dat 12KB energy.dat 6KB eps.0.dat 5KB eps.1.dat 5KB residue.dat 1KB spins.dat 1KB eps.dat 564B energy.dat 242B residue.dat 64B energy-structOpt.dat 37B Dockerfile 748B DOSCAR 11KB EIGENVAL 2KB exclude 23B .gitattributes 32B .gitignore 136B .gitpod 53B es_hdf.h5 134KB IBZKPT 357B pyiron_logo.ico 21KB MANIFEST.in 76B INCAR 78B INCAR_1 166B energy_volume_curve.ipynb 194KB Thermodynamics_QHA.ipynb 177KB phonopy_example.ipynb 144KB first_steps.ipynb 100KB bandstructure.ipynb 98KB water_MD.ipynb 79KB data_mining.ipynb 73KB pipeline.ipynb 38KB hcp_workfunction.ipynb 37KB structures.ipynb 34KB gamma_surface_parallel_master.ipynb 23KB tests_sphinx_sphinx_check_all.ipynb 20KB test_pyiron_installation.ipynb 12KB lammps-fe-c-example.ipynb 9KB InteractiveOutputTest.ipynb 6KB sqs.ipynb 6KB devcontainer.json 1KB KPOINTS 63B log_average.lammps 6KB log.lammps 5KB LICENSE 2KB H2_O_tip3p.lmp 580B sphinx.log 312KB sphinx.log 41KB sphinx.log 21KB CODE_OF_CONDUCT.md 3KB new_feature.md 899B bug_fix.md 898B bug_report.md 868B feature_request.md 591B OSZICAR 1018B OSZICAR_1 1018B OSZICAR_2 3KB dump.out 65KB dump_average.out 2KB dump_static.out 510B OUTCAR 52KB OUTCAR_1 57KB OUTCAR_2 50KB OUTCAR_3 59KB OUTCAR_4 63KB OUTCAR_5 73KB OUTCAR_6 74KB OUTCAR_7 1018KB OUTCAR_8 85KB OUTCAR_9 40KB PCDAT 234B
screenshot.png 473KB screenshots.png 125KB pyiron-logo.png 65KB POSCAR 236B POSCAR 236B POSCAR_1 40KB POSCAR_metadyn 453B POSCAR_no_species 773B POSCAR_random 780B POSCAR_scaled 4KB共 357 条
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