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I wanted to use M3GNet instead, so I overrode it like this: \nphonon_flow = PhononMa…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":103,"like_count":2,"has_summary":false,"last_poster_username":"Suhas_Adiga","category_id":55,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":19146,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":17454,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"BUG: atomate2 failed to compute the 3rd-order elastic tensor","id":64029,"title":"BUG: atomate2 failed to compute the 3rd-order elastic tensor","slug":"bug-atomate2-failed-to-compute-the-3rd-order-elastic-tensor","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-06-15T08:16:07.550Z","last_posted_at":"2025-06-15T08:16:07.877Z","bumped":true,"bumped_at":"2025-06-15T08:16:07.877Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Below is a minimal working example for this issue: \nfrom pymatgen.core.structure import Structure\nfrom atomate2.vasp.flows.elastic import ElasticMaker\n\nstructure = Structure(\n    lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13]…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":1,"name":"bug-report","slug":"bug-report"}],"tags_descriptions":{},"views":43,"like_count":0,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":55,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Additional_stores Options","id":64012,"title":"Additional_stores Options","slug":"additional-stores-options","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-06-13T17:26:06.396Z","last_posted_at":"2025-06-13T17:26:06.540Z","bumped":true,"bumped_at":"2025-06-13T17:26:06.540Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all! \nI’m currently setting up automate and wondering what options exist for additional_stores. \nFrom rough calculations, I think at least 350gb of storage will be needed (without using compression.) \nA 350gb json fil…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":21,"name":"atomate","slug":"atomate"}],"tags_descriptions":{},"views":37,"like_count":0,"has_summary":false,"last_poster_username":"Thomas_Warford","category_id":55,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":18448,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Set the different `path_type` when using RelaxBandStructureMaker","id":62339,"title":"Set the different `path_type` when using RelaxBandStructureMaker","slug":"set-the-different-path-type-when-using-relaxbandstructuremaker","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-03-26T04:34:54.402Z","last_posted_at":"2025-03-26T07:37:27.187Z","bumped":true,"bumped_at":"2025-03-27T04:06:35.922Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi there, \nIs there a convenient way to set the different path_type, aka, ‘setyawan_curtarolo’, ‘hinuma’, or ‘latimer_munro’ when using RelaxBandStructureMaker? \nRegards, \nZhao","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"},{"id":12,"name":"materials-project","slug":"materials-project"}],"tags_descriptions":{},"views":54,"like_count":0,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":true,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster, Accepted Answer","user_id":2686,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Update the VASP_CMD setting dynamically","id":56087,"title":"Update the VASP_CMD setting dynamically","slug":"update-the-vasp-cmd-setting-dynamically","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2024-06-22T15:39:09.480Z","last_posted_at":"2025-01-06T02:11:59.075Z","bumped":true,"bumped_at":"2025-01-06T02:11:59.075Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"According to the document here, the VASP_CMD should be set like the following: \nVASP_CMD: mpirun -n 16 vasp_std \nHowever, when I submit jobs through a queue system like SLURM, I want to dynamically use the relevant setti…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":154,"like_count":0,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"ISMEAR setting in Elastic Constant work flow","id":58684,"title":"ISMEAR setting in Elastic Constant work flow","slug":"ismear-setting-in-elastic-constant-work-flow","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":"https://matsci.org/uploads/default/optimized/3X/2/6/2698a0e703860f360392efd890960025f0298439_2_1024x388.png","created_at":"2024-11-04T14:18:00.256Z","last_posted_at":"2024-11-04T14:18:00.394Z","bumped":true,"bumped_at":"2024-11-05T05:29:53.473Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi everone， \nIn the elastic constant workflow for alloys, ISMEAR is sometimes automatically set to 0 at the beginning of the tight relax job. I can set the ISMEAR of the whole workflow to 1 or 2, but how can it be set…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":50,"like_count":0,"has_summary":false,"last_poster_username":"luogx37","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19925,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Use the atomate2 elastic workflow to reproduce the Elastic Constants given on next-gen.materialsproject.org","id":58589,"title":"Use the atomate2 elastic workflow to reproduce the Elastic Constants given on next-gen.materialsproject.org","slug":"use-the-atomate2-elastic-workflow-to-reproduce-the-elastic-constants-given-on-next-gen-materialsproject-org","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-10-30T02:05:49.544Z","last_posted_at":"2024-11-03T06:06:59.373Z","bumped":true,"bumped_at":"2024-11-03T06:06:59.373Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi there， \nI am currently trying to use the atomate2 elastic workflow to reproduce the Elastic Constants given on https://next-gen.materialsproject.org, say for this one: https://next-gen.materialsproject.org/materials/m…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":18,"name":"pymatgen","slug":"pymatgen"},{"id":12,"name":"materials-project","slug":"materials-project"}],"tags_descriptions":{},"views":103,"like_count":0,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to modify the custom the name and display it in mongodb","id":57386,"title":"How to modify the custom the name and display it in mongodb","slug":"how-to-modify-the-custom-the-name-and-display-it-in-mongodb","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/original/3X/d/6/d6aa9e9d517f4da560e29afe44f275cbb3d6c29c.png","created_at":"2024-08-31T13:15:31.231Z","last_posted_at":"2024-09-07T11:19:59.266Z","bumped":true,"bumped_at":"2024-09-07T11:19:59.266Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all! \nIn workflow, for example double relax, how to customize the name for different structure files into the mongodb “name”? \nWhen I use only jobs, I can easily change it to the specified name “test11111”, as shown i…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":62,"like_count":0,"has_summary":false,"last_poster_username":"luogx37","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":19925,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":17454,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Add finished VASP calculation to database","id":57448,"title":"Add finished VASP calculation to database","slug":"add-finished-vasp-calculation-to-database","posts_count":4,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2024-09-04T09:10:47.239Z","last_posted_at":"2024-09-05T14:07:55.369Z","bumped":true,"bumped_at":"2024-09-05T14:07:55.369Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, it happened once or twice that my vasp calculation finishes fine but the workflow fails at the reading in state. Since I don’t always want to rerun the entire calculation, I wanted to write a function that just reads…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":153,"like_count":1,"has_summary":false,"last_poster_username":"fraricci","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":19962,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":956,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Handling Magnetic Moments in Phonon Calculations Workflow","id":55982,"title":"Handling Magnetic Moments in Phonon Calculations Workflow","slug":"handling-magnetic-moments-in-phonon-calculations-workflow","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-06-18T05:17:52.179Z","last_posted_at":"2024-06-27T19:14:26.961Z","bumped":true,"bumped_at":"2024-06-27T19:20:44.849Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Atomate Community, \nI am currently working on calculating the harmonic phonons of a material using the Atomate2 framework. I have encountered the following warning relevant to the implementation in the workflow: \n\nW…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"},{"id":21,"name":"atomate","slug":"atomate"}],"tags_descriptions":{},"views":236,"like_count":0,"has_summary":false,"last_poster_username":"JonathanS","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10184,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"TypeError: VaspInput.write_input() got an unexpected keyword argument ‘potcar_spec’","id":56073,"title":"TypeError: VaspInput.write_input() got an unexpected keyword argument 'potcar_spec'","slug":"typeerror-vaspinput-write-input-got-an-unexpected-keyword-argument-potcar-spec","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-06-21T10:32:54.955Z","last_posted_at":"2024-06-23T03:03:16.277Z","bumped":true,"bumped_at":"2024-06-23T03:06:32.223Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Based on the example here I tried to run the following code snippet: \nfrom atomate2.vasp.jobs.core import RelaxMaker\nfrom jobflow import run_locally\nfrom pymatgen.core import Structure\nfrom pymatgen.io.vasp.sets import M…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":157,"like_count":0,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Using atomate and atomate2 in the Same Virtual Environment","id":56000,"title":"Using atomate and atomate2 in the Same Virtual Environment","slug":"using-atomate-and-atomate2-in-the-same-virtual-environment","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2024-06-18T09:31:36.288Z","last_posted_at":"2024-06-20T00:16:57.966Z","bumped":true,"bumped_at":"2024-06-20T00:16:57.966Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear atomate and atomate2 Development Team, \nI am currently working on a project that involves high-throughput materials science calculations, and I am interested in utilizing both atomate and atomate2 for different part…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":187,"like_count":1,"has_summary":false,"last_poster_username":"hongyi-zhao","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":2686,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":17454,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Error when run with the example Using atomate2 with FireWorks","id":55194,"title":"Error when run with the example Using atomate2 with FireWorks","slug":"error-when-run-with-the-example-using-atomate2-with-fireworks","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2024-05-08T08:05:58.778Z","last_posted_at":"2024-05-08T08:05:58.960Z","bumped":true,"bumped_at":"2024-05-08T08:05:58.960Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I have post it to github issue and I find there is a more active community So I post it here \nWhen I follow the instruction of the example Using atomate2 with FireWorks, An error occurred. \nhere is the code: \nfrom firewo…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":170,"like_count":0,"has_summary":false,"last_poster_username":"lihaojie315","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":18988,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Si bandstructure issues","id":43648,"title":"Si bandstructure issues","slug":"si-bandstructure-issues","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":"https://matsci.org/uploads/default/original/2X/1/11751e0645b90d8611dd09a73c3b5343eb0c1aa0.png","created_at":"2022-07-26T14:22:19.901Z","last_posted_at":"2024-03-27T10:59:58.705Z","bumped":true,"bumped_at":"2024-03-27T10:59:58.705Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all! This is my first post on matsci.org, so my apologies if I’m missing anything. \nI recently set up Atomate, and I’m running a bandstructure workflow with Si to test my configuration. Here’s the script I’m using to …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":2230,"like_count":2,"has_summary":false,"last_poster_username":"Azeema_Saeed","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":true,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":14447,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster, Accepted Answer","user_id":452,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":18664,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Can we make workflow and data retrive procedure job run seperately","id":53807,"title":"Can we make workflow and data retrive procedure job run seperately","slug":"can-we-make-workflow-and-data-retrive-procedure-job-run-seperately","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2024-02-26T11:57:24.028Z","last_posted_at":"2024-03-15T11:52:51.382Z","bumped":true,"bumped_at":"2024-03-15T11:52:51.382Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Automate2 is a really powerful tools. Is it possible to split the VASP workflow and data retrive procedure, and run each part stand alone? \nThis feature is crutial because many cluster is offline and not easy to install …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":202,"like_count":0,"has_summary":false,"last_poster_username":"Zhenyu_Wang","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18236,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3434,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"AttributeError: ‘Poscar’ object has no attribute ‘get_string’","id":53715,"title":"AttributeError: 'Poscar' object has no attribute 'get_string'","slug":"attributeerror-poscar-object-has-no-attribute-get-string","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2024-02-21T22:03:03.579Z","last_posted_at":"2024-02-22T14:57:59.593Z","bumped":true,"bumped_at":"2024-02-22T14:57:59.593Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi \nI’ve just installed Atomate2 and I’m trying to run an Atomate2 example (I changed the POTCAR set though): \nfrom atomate2.vasp.jobs.core import RelaxMaker \nfrom jobflow import run_locally \nfrom pymatgen.core import St…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":286,"like_count":1,"has_summary":false,"last_poster_username":"kirklew","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":true,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18401,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster, Accepted Answer","user_id":17454,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Not able to parse a calculation because vasprun.xml is not well formed","id":53594,"title":"Not able to parse a calculation because vasprun.xml is not well formed","slug":"not-able-to-parse-a-calculation-because-vasprun-xml-is-not-well-formed","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2024-02-16T19:08:21.698Z","last_posted_at":"2024-02-20T16:52:44.928Z","bumped":true,"bumped_at":"2024-02-20T16:52:44.928Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, \nI have been using atomate2 to parse some calculations. I am doing a high-throughput perovskite based study and needed all the data in one place and thus I was using atomate2. I am facing a “XML not well-formed” erro…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":436,"like_count":1,"has_summary":false,"last_poster_username":"Aaron_Kaplan","category_id":14,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":18361,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":17454,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Vasp jobs error when using atomate2 and fireworks","id":53370,"title":"Vasp jobs error when using atomate2 and fireworks","slug":"vasp-jobs-error-when-using-atomate2-and-fireworks","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-02-04T16:37:45.073Z","last_posted_at":"2024-02-05T16:45:39.461Z","bumped":true,"bumped_at":"2024-02-05T16:45:39.461Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am using atomate2 and fireworks to carry out a series of VASP SCP calculations. 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