{"id":18708981,"url":"https://github.com/abelcarreras/wfnsym","last_synced_at":"2026-01-25T18:02:23.829Z","repository":{"id":149035171,"uuid":"148136316","full_name":"abelcarreras/WFNSYM","owner":"abelcarreras","description":"Continuous symmetry measures (CSM) of electronic wave function","archived":false,"fork":false,"pushed_at":"2025-02-20T16:51:40.000Z","size":481,"stargazers_count":1,"open_issues_count":1,"forks_count":1,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-05-19T08:11:26.485Z","etag":null,"topics":["csm","symmetry","wavefunction"],"latest_commit_sha":null,"homepage":"","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/abelcarreras.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2018-09-10T10:07:34.000Z","updated_at":"2025-02-20T16:51:44.000Z","dependencies_parsed_at":null,"dependency_job_id":"28d123d9-36f2-46af-996c-ef74e1580497","html_url":"https://github.com/abelcarreras/WFNSYM","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/abelcarreras/WFNSYM","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FWFNSYM","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FWFNSYM/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FWFNSYM/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FWFNSYM/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/abelcarreras","download_url":"https://codeload.github.com/abelcarreras/WFNSYM/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/abelcarreras%2FWFNSYM/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28756432,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-25T16:32:25.380Z","status":"ssl_error","status_checked_at":"2026-01-25T16:32:09.189Z","response_time":113,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["csm","symmetry","wavefunction"],"created_at":"2024-11-07T12:25:53.144Z","updated_at":"2026-01-25T18:02:23.823Z","avatar_url":"https://github.com/abelcarreras.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![Build Status](https://app.travis-ci.com/abelcarreras/WFNSYM.svg?branch=master)](https://app.travis-ci.com/abelcarreras/WFNSYM)\n[![Coverage Status](https://coveralls.io/repos/github/abelcarreras/WFNSYM/badge.svg?branch=master)](https://coveralls.io/github/abelcarreras/WFNSYM?branch=master)\n[![PyPI version](https://badge.fury.io/py/wfnsympy.svg)](https://badge.fury.io/py/wfnsympy)\n\nWFNSYM\n======\nThis software calculates continuous symmetry measures (CSM) of \nthe electronic wave function of molecules\n\n\nInstallation instructions\n-------------------------\n\n1a. Requirements\n  - LAPACK \u0026 Blas libraries\n  - Fortran77 compiler (g77/ifort/gfortran)\n  - cmake 2.6+\n\n1b. Additional requirements for python module\n  - Python 3.5+\n  - numpy 1.x (not compatible with numpy 2.x!)\n  - scipy\n  - C compiler\n\n2a. Install as standalone binary\n   ```shell\n   ./configure (see --help for available options)\n   cd build\n   make install\n   ```\n2b. Install as a python module\n   ```shell\n   cd python\n   python setup.py install --user\n   ```\n\nb. Install from pip (pre-compiled versions available for python 3.6-3.10)\n   ```shell\n   pip install wfnsympy\n   ```\n\nSimple python API \n-----------------\n\n```python\nfrom wfnsympy import WfnSympy\n\nbasis = {'name': 'STO-3G', \n         'primitive_type': 'gaussian', \n         'atoms': [{'symbol': 'O',\n                    'shells': [{'shell_type': 's',\n                                'p_exponents': [130.70932, 23.808861, 6.4436083],\n                                'con_coefficients': [0.154328969, 0.535328136, 0.444634536],\n                                'p_con_coefficients': [0.0, 0.0, 0.0]},\n                               {'shell_type': 'sp',\n                                'p_exponents': [5.0331513, 1.1695961, 0.380389], \n                                'con_coefficients': [-0.0999672287, 0.399512825, 0.700115461], \n                                'p_con_coefficients': [0.155916268, 0.607683714, 0.391957386]}]},  \n                   {'symbol': 'H',\n                    'shells': [{'shell_type': 's', \n                                'p_exponents': [3.42525091, 0.62391373, 0.1688554], \n                                'con_coefficients': [0.154328971, 0.535328142, 0.444634542], \n                                'p_con_coefficients': [0.0, 0.0, 0.0]}]},     \n                   {'symbol': 'H',\n                    'shells': [{'shell_type': 's', \n                                'p_exponents': [3.42525091, 0.62391373, 0.1688554],\n                                'con_coefficients': [0.154328971, 0.535328142, 0.444634542],\n                                'p_con_coefficients': [0.0, 0.0, 0.0]}]}]}\n\nmo_coefficients = [[ 0.9942164, 0.0258468, 0.0000000, 0.0000000,-0.0041640,-0.0055837,-0.0055837],\n                   [ 0.2337666,-0.8444565, 0.0000000, 0.0000000, 0.1228297,-0.1555932,-0.1555932],\n                   [ 0.0000000, 0.0000000, 0.6126923, 0.0000000, 0.0000000,-0.4492216, 0.4492216],\n                   [-0.1040333, 0.5381536, 0.0000000, 0.0000000, 0.7558802,-0.2951071,-0.2951071],\n                   [ 0.0000000, 0.0000000, 0.0000000,-1.0000000, 0.0000000, 0.0000000, 0.0000000],\n                   [-0.1258185, 0.8201209, 0.0000000, 0.0000000,-0.7635388,-0.7691551,-0.7691551],\n                   [ 0.0000000, 0.0000000, 0.9598001, 0.0000000, 0.0000000, 0.8146297,-0.8146297]]\n\nwf_results = WfnSympy(coordinates=[[ 0.00000000, 0.00000000, -0.04280085],\n                                   [-0.75810741, 0.00000000, -0.67859957], \n                                   [ 0.75810741, 0.00000000, -0.67859957]],\n                      symbols=['O', 'H', 'H'],\n                      basis=basis,\n                      alpha_mo_coeff=mo_coefficients,\n                      group='C2v')\n\nwf_results.print_CSM()\nwf_results.print_ideal_group_table()\nwf_results.print_overlap_mo_alpha()\nwf_results.print_overlap_wf()\n```\n\nAuthors\n-------\n\nThis software has been developed by David Casanova  \nPython module by Abel Carreras \u0026 Efrem Bernuz\n\nThe theoretical background implemented in this software is described in:  \nCasanova D, Alemany P. Phys Chem Chem Phys. 2010;12(47):15523–9.  \nCasanova D, Alemany P, Falceto A, Carreras A, Alvarez S. J Comput Chem 2013;34(15):1321–31.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fwfnsym","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fabelcarreras%2Fwfnsym","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fwfnsym/lists"}