{"action":"closed","issue":{"url":"https://api.github.com/repos/azag0/pyberny/issues/6","repository_url":"https://api.github.com/repos/azag0/pyberny","labels_url":"https://api.github.com/repos/azag0/pyberny/issues/6/labels{/name}","comments_url":"https://api.github.com/repos/azag0/pyberny/issues/6/comments","events_url":"https://api.github.com/repos/azag0/pyberny/issues/6/events","html_url":"https://github.com/azag0/pyberny/issues/6","id":254447566,"number":6,"title":"Diverging energy with Mopac","user":{"login":"azag0","id":940353,"avatar_url":"https://avatars3.githubusercontent.com/u/940353?v=4","gravatar_id":"","url":"https://api.github.com/users/azag0","html_url":"https://github.com/azag0","followers_url":"https://api.github.com/users/azag0/followers","following_url":"https://api.github.com/users/azag0/following{/other_user}","gists_url":"https://api.github.com/users/azag0/gists{/gist_id}","starred_url":"https://api.github.com/users/azag0/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/azag0/subscriptions","organizations_url":"https://api.github.com/users/azag0/orgs","repos_url":"https://api.github.com/users/azag0/repos","events_url":"https://api.github.com/users/azag0/events{/privacy}","received_events_url":"https://api.github.com/users/azag0/received_events","type":"User","site_admin":false},"labels":[{"id":344662458,"url":"https://api.github.com/repos/azag0/pyberny/labels/bug","name":"bug","color":"fc2929","default":true}],"state":"closed","locked":false,"assignee":{"login":"azag0","id":940353,"avatar_url":"https://avatars3.githubusercontent.com/u/940353?v=4","gravatar_id":"","url":"https://api.github.com/users/azag0","html_url":"https://github.com/azag0","followers_url":"https://api.github.com/users/azag0/followers","following_url":"https://api.github.com/users/azag0/following{/other_user}","gists_url":"https://api.github.com/users/azag0/gists{/gist_id}","starred_url":"https://api.github.com/users/azag0/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/azag0/subscriptions","organizations_url":"https://api.github.com/users/azag0/orgs","repos_url":"https://api.github.com/users/azag0/repos","events_url":"https://api.github.com/users/azag0/events{/privacy}","received_events_url":"https://api.github.com/users/azag0/received_events","type":"User","site_admin":false},"assignees":[{"login":"azag0","id":940353,"avatar_url":"https://avatars3.githubusercontent.com/u/940353?v=4","gravatar_id":"","url":"https://api.github.com/users/azag0","html_url":"https://github.com/azag0","followers_url":"https://api.github.com/users/azag0/followers","following_url":"https://api.github.com/users/azag0/following{/other_user}","gists_url":"https://api.github.com/users/azag0/gists{/gist_id}","starred_url":"https://api.github.com/users/azag0/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/azag0/subscriptions","organizations_url":"https://api.github.com/users/azag0/orgs","repos_url":"https://api.github.com/users/azag0/repos","events_url":"https://api.github.com/users/azag0/events{/privacy}","received_events_url":"https://api.github.com/users/azag0/received_events","type":"User","site_admin":false}],"milestone":null,"comments":4,"created_at":"2017-08-31T19:47:24Z","updated_at":"2018-05-23T11:26:10Z","closed_at":"2018-05-23T11:26:10Z","author_association":"OWNER","body":"[by @isayev]\r\n\r\nWhen I use your default mopac example, [Aniline](https://github.com/nutjunkie/IQmol/blob/master/share/fragments/Molecules/Aromatics/Aniline.xyz) (and most of other complex molecules I tried) diverge with MOPAC2016:\r\n\r\n> 1 Energy: -37.3916665135\r\n> 2 Energy: -37.3919700706\r\n> 3 Energy: -37.3931100633\r\n> 4 Energy: -37.3933052071\r\n> 5 Energy: -37.3933573925\r\n> 6 Energy: -37.3936675646\r\n> 7 Energy: -37.3938858611\r\n> 8 Energy: -37.3934018603\r\n> 9 Energy: -36.6168003763\r\n> 10 Energy: -36.7497072843\r\n> 11 Energy: -37.1491567655\r\n> 12 Energy: -36.8690647429\r\n> 13 Energy: -36.6806972992\r\n> 14 Energy: -36.5497679222\r\n> 15 Energy: -36.4247240975\r\n> 16 Energy: -36.0447673158\r\n> 17 Energy: -33.6421988409\r\n> 18 Energy: -33.921989144\r\n> 19 Energy: -33.9627506826\r\n> ---------------------------------------------------------------------------\r\n> ValueError                                Traceback (most recent call last)\r\n> <ipython-input-18-a54670fd8e49> in <module>()\r\n>       1 solver = MopacSolver(cmd='/opt/mopac/MOPAC2016.exe')\r\n> ----> 2 final = optimize(solver, ethanol,  steprms=0.01, stepmax=0.05)\r\n> \r\n> /home/olexandr/anaconda3/lib/python3.5/site-packages/berny-0.1-py3.5.egg/berny/berny.py in optimize(solver, geom, **kwargs)\r\n>     117     optimizer = Berny(geom, log=logger, **kwargs)\r\n>     118     for geom in optimizer:\r\n> --> 119         energy, gradients = solver.send(list(geom))\r\n>     120         optimizer.send((energy, gradients))\r\n>     121     return geom\r\n> \r\n> /home/olexandr/anaconda3/lib/python3.5/site-packages/berny-0.1-py3.5.egg/berny/solvers.py in MopacSolver(cmd, method)\r\n>      25                 gradients = [\r\n>      26                     [float(next(f).split()[6])/kcal*angstrom for _ in range(3)]\r\n> ---> 27                     for _ in range(len(atoms))\r\n>      28                 ]\r\n>      29 \r\n> \r\n> /home/olexandr/anaconda3/lib/python3.5/site-packages/berny-0.1-py3.5.egg/berny/solvers.py in <listcomp>(.0)\r\n>      25                 gradients = [\r\n>      26                     [float(next(f).split()[6])/kcal*angstrom for _ in range(3)]\r\n> ---> 27                     for _ in range(len(atoms))\r\n>      28                 ]\r\n>      29 \r\n> \r\n> /home/olexandr/anaconda3/lib/python3.5/site-packages/berny-0.1-py3.5.egg/berny/solvers.py in <listcomp>(.0)\r\n>      24                 next(f)\r\n>      25                 gradients = [\r\n> ---> 26                     [float(next(f).split()[6])/kcal*angstrom for _ in range(3)]\r\n>      27                     for _ in range(len(atoms))\r\n>      28                 ]\r\n> \r\n> ValueError: could not convert string to float: 'KCAL/ANGSTROM'"}}
{"actor":{"display_login":"azag0"}}