{"action":"created","issue":{"url":"https://api.github.com/repos/leeping/geomeTRIC/issues/8","repository_url":"https://api.github.com/repos/leeping/geomeTRIC","labels_url":"https://api.github.com/repos/leeping/geomeTRIC/issues/8/labels{/name}","comments_url":"https://api.github.com/repos/leeping/geomeTRIC/issues/8/comments","events_url":"https://api.github.com/repos/leeping/geomeTRIC/issues/8/events","html_url":"https://github.com/leeping/geomeTRIC/issues/8","id":302885245,"number":8,"title":"Use Psi4's JSON input/output compute module","user":{"login":"dgasmith","id":1769841,"avatar_url":"https://avatars2.githubusercontent.com/u/1769841?v=4","gravatar_id":"","url":"https://api.github.com/users/dgasmith","html_url":"https://github.com/dgasmith","followers_url":"https://api.github.com/users/dgasmith/followers","following_url":"https://api.github.com/users/dgasmith/following{/other_user}","gists_url":"https://api.github.com/users/dgasmith/gists{/gist_id}","starred_url":"https://api.github.com/users/dgasmith/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/dgasmith/subscriptions","organizations_url":"https://api.github.com/users/dgasmith/orgs","repos_url":"https://api.github.com/users/dgasmith/repos","events_url":"https://api.github.com/users/dgasmith/events{/privacy}","received_events_url":"https://api.github.com/users/dgasmith/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":3,"created_at":"2018-03-06T22:04:38Z","updated_at":"2018-03-12T18:46:27Z","closed_at":null,"author_association":"CONTRIBUTOR","body":"It would be a good idea for geomeTRIC to output/consume Psi4's current JSON specification found [here](https://github.com/psi4/psi4/blob/master/psi4/driver/json_wrapper.py#L52). This will make it quite a bit easier to build input jobs and avoid parsing the Psi4 log files. A gradient example can be found [here]\r\n(https://github.com/psi4/psi4/blob/master/tests/json/gradient/input.py).\r\n\r\nThe ultimate goal is to interface the code with the expanding [MolSSI QC Schema](\r\nhttps://github.com/MolSSI/QC_JSON_Schema) so that it can operate with any code that follows the schema. However this schema isn't quite at the point where it can be adopted."},"comment":{"url":"https://api.github.com/repos/leeping/geomeTRIC/issues/comments/372421312","html_url":"https://github.com/leeping/geomeTRIC/issues/8#issuecomment-372421312","issue_url":"https://api.github.com/repos/leeping/geomeTRIC/issues/8","id":372421312,"user":{"login":"leeping","id":1441560,"avatar_url":"https://avatars1.githubusercontent.com/u/1441560?v=4","gravatar_id":"","url":"https://api.github.com/users/leeping","html_url":"https://github.com/leeping","followers_url":"https://api.github.com/users/leeping/followers","following_url":"https://api.github.com/users/leeping/following{/other_user}","gists_url":"https://api.github.com/users/leeping/gists{/gist_id}","starred_url":"https://api.github.com/users/leeping/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/leeping/subscriptions","organizations_url":"https://api.github.com/users/leeping/orgs","repos_url":"https://api.github.com/users/leeping/repos","events_url":"https://api.github.com/users/leeping/events{/privacy}","received_events_url":"https://api.github.com/users/leeping/received_events","type":"User","site_admin":false},"created_at":"2018-03-12T18:46:27Z","updated_at":"2018-03-12T18:46:27Z","author_association":"OWNER","body":"You're right. Generally, the `Molecule` object always expects the Cartesian coordinates to be in Angstrom, whereas the Optimize() function [here](https://github.com/leeping/geomeTRIC/blob/master/geometric/optimize.py#L854) expects the Cartesian coordinates to be in Bohr."}}
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