Wheelodex » Projects » pynta-flow

pynta-flow

View on PyPI — Reverse Dependencies (0)

1.1.0 pynta_flow-1.1.0-py3-none-any.whl

Wheel Details

Project: pynta-flow
Version: 1.1.0
Filename: pynta_flow-1.1.0-py3-none-any.whl
Download: [link]
Size: 109370
MD5: d38c335ea567c25fac9d9cd1d2d2651d
SHA256: 97751966ab951cee61e6fac7fb13893e6793d66284414ea293f5f250158eea19
Uploaded: 2021-01-29 18:11:10 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: pynta-flow
Version: 1.1.0
Summary: An automated workflow for reaction path exploration on metallic surfaces
Author: Maciej Gierada, Eric D. Hermes, David H. Bross
Author-Email: maciek.gierada[at]gmail.com
Home-Page: https://zadorlab.github.io/pynta
Project-Url: Source, https://github.com/zadorlab/pynta
Project-Url: Documentation, https://zadorlab.github.io/pynta
License: GPL-3.0
Keywords: surface,catalysis,chemistry,physics,hpc,workflow,automation
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Python: >=3.6
Requires-Dist: balsam-flow (==0.3.8)
Requires-Dist: matplotlib (<3.2)
Requires-Dist: spglib (==1.14.1.post0)
Requires-Dist: networkx (<2.4)
Requires-Dist: ase (==3.19.0)
Requires-Dist: scipy (<=1.6,>=1.3.1)
Requires-Dist: numpy (==1.18.1)
Requires-Dist: PyYAML (==5.3.1)
Requires-Dist: Sella (>=1.0.3)
Description-Content-Type: text/markdown
[Description omitted; length: 16221 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.36.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
pynta/__init__.py sha256=GLeAw6J4en_0yOGn7LVYhnWXcYcbFTzBO2jneEtFI5E 1525
pynta/__version__.py sha256=0InA1JFJYH-q7iQ1fk4N0r4o3kT_i8uum-_0NWCd7OI 188
pynta/adsorbates.py sha256=_QWak2sWPQrHS_R90f33sAwujSeYWnVoHdxcb3SKr_Q 12852
pynta/balsamcalc.py sha256=SFNbHI5T-TZuPUgZrddglbyIZ26ij0pt4eP9BwM5SfE 12066
pynta/check_input.py sha256=qOP67DHoQRams6ivUKOFeld3b3iU10Kx2VLJHxUnmRQ 4004
pynta/get_slab.py sha256=AQIeG8OlJWBHjtF5QE7Ty_Xbz0VsyX8bn_NDAUFZ_QE 7413
pynta/graph_utils.py sha256=WyHOJpNobfLpoRc90l0fLVrmrFvTqe5QnBniSFokWlM 75
pynta/io.py sha256=bGCdEYeGr1AwUGW0R-qzhkV9GK3lTn9G-h3zUwgNMHY 35269
pynta/main.py sha256=sdAc0U0einBkvzwJUjUr2qOR4AZ8Q1w2-6La_D0pdlQ 55336
pynta/penalty_fun.py sha256=EnsSI0FAbZOX_zjLRv_xorGOH7vDtEkr5yPy3JVyBcI 8122
pynta/restart.py sha256=S3o4LuYXJaTl8xMynUEqjz_nx3_CNcfcNeFQ7S5k3qI 14268
pynta/results.py sha256=ZNSW2RX3UliDwHL3dnaQ88KAnk2iFyhIMBdZuzGXmy8 23099
pynta/show.py sha256=-p_UvI-Hgn8rfDQFUeOdQvHszxfFacfbui5VZtVLRYA 1701
pynta/test.py sha256=_ra6UcNvH5UEZZYchVtrUDmIejPLYeopQFR4xHYbATI 864
pynta/ts.py sha256=wLNi7gX2SNCc9QBGuOzqRtueq2_uyaZhadk_8k2WJjA 38895
pynta/ts_guesses.py sha256=ZbzhGG7g9hkQPrVYyZV5uzyRBw_y0VOt59mHfc5vT6Q 16287
pynta/utils.py sha256=FySvNsx-GbXK5gOCEeG5iH19JS0abFHUf8LvV6iND0U 390
pynta/vib.py sha256=9qyE4EqHOB291Vb_eiuxD_SCqv8Y2RxPF3eiRiPv4Bc 27441
pynta/excatkit/CODEOWNERS sha256=ETGT7yh4h64RjIyVfXU-FMW5XTVUQO9Ez2bbhQYQKls 335
pynta/excatkit/README.md sha256=tq3nCkHt1qbjBlBDVV85JkDOmMSgO48P3o8ZTKK-AOs 430
pynta/excatkit/adsorption.py sha256=T5o_SBdSrFywZJNPjAkJIAdI97KqTJXJjHLSlR9pE0g 25259
pynta/excatkit/gratoms.py sha256=rrUKNxkPqhRfxA3QNAow2yVVAvluwJO0_4yHnDhFifM 11077
pynta/excatkit/molecule.py sha256=g7ISsn21J93siXJOPFq6yiJA1UixXTsh8eEZiq6GDOU 12439
pynta/excatkit/symmetry.py sha256=4yQ1MeCbPtie689wPhMFtCMpBCBPjgmS-4DW7hyZIe4 4596
pynta/excatkit/utils.py sha256=4RhkqX0lkOVVilEDeDLaO1fBN4T9c0G3Epd9i-4nssI 6261
pynta/jobtemplate/00_template_set_up_big_slab_opt.py sha256=bAOl43WMqsRynbVcJ_xu81BcCuwWWToPjFxN6hM--zc 1309
pynta/jobtemplate/00_template_set_up_slab_opt.py sha256=XYfFv1STScIBeqQoqRXhxZaR_lzNLVYIFm6ntIQyTTc 721
pynta/jobtemplate/01_template_set_up_ads.py sha256=JQUpFyB_2tqZEwyvbjmIdSNGO7hzCeb7W-0PSIQ6YOc 3456
pynta/jobtemplate/01_template_set_up_ads_vib.py sha256=vVOnaNfFTVJO8Px-uu4JIWgrQW-hpIlmtrtzP-qIBx8 1330
pynta/jobtemplate/02_template_set_up_ts_with_xtb.py sha256=QGHnfwTCd-XYELtNjbnCElUObik6Emnb-7TDgIxiyh4 2893
pynta/jobtemplate/03_template_checksym_xtb_runTS.py sha256=_qQojxYcJUaq_Q1ldhFYdptL_eEh6b5_oRaAsITOT70 2177
pynta/jobtemplate/04_template_set_up_TS_vib.py sha256=lm4o5iwX34NTEeitjM1mp2hwKJig82UwrmwZ8vZqRXc 2062
pynta/jobtemplate/05_template_set_up_after_ts.py sha256=r_Yv1QwbD2I09TdFShI640PY5I9pw8a15qiamFC5rN8 1684
pynta/license/banner.txt sha256=EdZPyGC3m-ikbRIyGBNPpTmSddJqFELZTM4TipyZkgU 2010
pynta/pytemplate/pytemplate_set_up_ads_on_slab.py sha256=TiKKxyNFBc3OVQ_7fHX1fmxc81k53nvlAjZx7MXNUwk 1785
pynta/pytemplate/pytemplate_set_up_ads_vib.py sha256=b_gmBTXGg04hSi0c3KSRPpTMJ9GztY075aHyZQl6v20 1950
pynta/pytemplate/pytemplate_set_up_big_slab_opt.py sha256=nNUlZlBNKM6Jpsl3k4c6LpzF9ZwEONOCglwhxjnJrJQ 1387
pynta/pytemplate/pytemplate_set_up_opt_after_ts.py sha256=NQnkAFgcxqr_pNvz2qHe4yigm2_wJavRRl8Xat3oh4Y 1711
pynta/pytemplate/pytemplate_set_up_ts.py sha256=y_aTZC7yDp7zgixLALfpoGPPNpc5dOZp-wg12vC6adE 2019
pynta/pytemplate/pytemplate_set_up_ts_vib.py sha256=rpGrc8PlRwg9BcTuEjkBx83UOGeBWFmND5NTX6zLB9U 2182
pynta/pytemplate/pytemplate_set_up_xtb.py sha256=VLhGl5et1nF4hqdsNTMBMj2WO0XHZ_WYZ-hIJN-Xoqs 1379
pynta_flow-1.1.0.dist-info/LICENSE sha256=pQBofxjYH4gIMuGAUoWoXGwAvXxM6yZwM687GYHeChY 35349
pynta_flow-1.1.0.dist-info/METADATA sha256=QN7PFq89P95FTTqMsqayEBTUX0yAjuPsImMm6EmozWY 17704
pynta_flow-1.1.0.dist-info/WHEEL sha256=OqRkF0eY5GHssMorFjlbTIq072vpHpF60fIQA6lS9xA 92
pynta_flow-1.1.0.dist-info/top_level.txt sha256=aVBuhs3zzNApVXtIATGr-UOWEuo7mKJzgOkaIO4o7wI 6
pynta_flow-1.1.0.dist-info/RECORD — —

top_level.txt

pynta