He swore he'd never write a package manager. Then he built Spack. Full conversation on YouTube — link below #hpc #ScientificSoftware #supercomputing #opensource
August 7, 2026 at 11:32 AM
He swore he'd never write a package manager. Then he built Spack. Full conversation on YouTube — link below #hpc #ScientificSoftware #supercomputing #opensource
IGMPlot 3.16.2 is here! (🗓️March 2025) 🔗 Get it free: 👉igmplot.univ-reims.fr 💻 #OpenSource – Made at @universitereims.bsky.social
🔍 Analyze intermolecular interactions like never before! 🧐💡🧬🧪👩💻🧑💻
#IGMPlot #CompChem #Molecular #Interactions #ScientificSoftware #OpenScience #TopCited #URCA
🔍 Analyze intermolecular interactions like never before! 🧐💡🧬🧪👩💻🧑💻
#IGMPlot #CompChem #Molecular #Interactions #ScientificSoftware #OpenScience #TopCited #URCA
March 19, 2025 at 3:07 PM
IGMPlot 3.16.2 is here! (🗓️March 2025) 🔗 Get it free: 👉igmplot.univ-reims.fr 💻 #OpenSource – Made at @universitereims.bsky.social
🔍 Analyze intermolecular interactions like never before! 🧐💡🧬🧪👩💻🧑💻
#IGMPlot #CompChem #Molecular #Interactions #ScientificSoftware #OpenScience #TopCited #URCA
🔍 Analyze intermolecular interactions like never before! 🧐💡🧬🧪👩💻🧑💻
#IGMPlot #CompChem #Molecular #Interactions #ScientificSoftware #OpenScience #TopCited #URCA
From @plos.org #Computational #Biology | Biomedical open source software: Crucial packages and hidden heroes | #Bioinformatics #RStats #Bioconductor #CRAN #PyPI #ScientificSoftware #Research #Education #OpenScience #OpenSource | 🧬🖥️🧪🔓
⬇️
journals.plos.org/ploscompbiol...
⬇️
journals.plos.org/ploscompbiol...
Biomedical open source software: Crucial packages and hidden heroes
Author summary Scientists today use software as an important tool for their research. The progress of science depends on the people who write software being properly recognized, rewarded, and incentiv...
journals.plos.org
May 14, 2026 at 12:36 PM
From @plos.org #Computational #Biology | Biomedical open source software: Crucial packages and hidden heroes | #Bioinformatics #RStats #Bioconductor #CRAN #PyPI #ScientificSoftware #Research #Education #OpenScience #OpenSource | 🧬🖥️🧪🔓
⬇️
journals.plos.org/ploscompbiol...
⬇️
journals.plos.org/ploscompbiol...
Our paper on the #ORCA #Python Interface OPI is published in #JCTC!
pubs.acs.org/doi/full/10....
Check it out and join the OPI community.
OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs
#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource
pubs.acs.org/doi/full/10....
Check it out and join the OPI community.
OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs
#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource
ORCA Meets Python─The ORCA Python Interface OPI
The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...
pubs.acs.org
March 26, 2026 at 1:01 PM
Our paper on the #ORCA #Python Interface OPI is published in #JCTC!
pubs.acs.org/doi/full/10....
Check it out and join the OPI community.
OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs
#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource
pubs.acs.org/doi/full/10....
Check it out and join the OPI community.
OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs
#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource
Standard time allocation in Python #scientificsoftware dev…
- implementing the feature I need:
5 minutes
- writing a good test for it:
10 minutes
- figuring out why pandas doesn’t execute the test assertion as I think it should…
15 minutes
- implementing the feature I need:
5 minutes
- writing a good test for it:
10 minutes
- figuring out why pandas doesn’t execute the test assertion as I think it should…
15 minutes
July 23, 2025 at 9:19 AM
Standard time allocation in Python #scientificsoftware dev…
- implementing the feature I need:
5 minutes
- writing a good test for it:
10 minutes
- figuring out why pandas doesn’t execute the test assertion as I think it should…
15 minutes
- implementing the feature I need:
5 minutes
- writing a good test for it:
10 minutes
- figuring out why pandas doesn’t execute the test assertion as I think it should…
15 minutes
Google AI aims to make best-in-class scientific software even better. #AI #ScientificSoftware @Nature #TechnologyFeature
www.nature.com/articles/d41...
www.nature.com/articles/d41...
Google AI aims to make best-in-class scientific software even better
An artificial-intelligence-guided software-evolution system tweaks tools to boost performance.
www.nature.com
November 3, 2025 at 10:15 AM
Google AI aims to make best-in-class scientific software even better. #AI #ScientificSoftware @Nature #TechnologyFeature
www.nature.com/articles/d41...
www.nature.com/articles/d41...
Congrats to the 2025 BSSw Fellowship Class! Making #scientificsoftware & #developerproductivity better!
bssw.io/blog_posts/i...
#somycodewillseethefuture
bssw.io/blog_posts/i...
#somycodewillseethefuture
Introducing the 2025 BSSw Fellows
We are pleased to announce the 2025 class of Better Scientific Software (BSSw) Fellows: five Fellows and five Honorable Mentions.
bssw.io
December 17, 2024 at 5:52 PM
Congrats to the 2025 BSSw Fellowship Class! Making #scientificsoftware & #developerproductivity better!
bssw.io/blog_posts/i...
#somycodewillseethefuture
bssw.io/blog_posts/i...
#somycodewillseethefuture
New Module
image2text 🚀
Text from images / PDFs? Whether you're parsing lab reports, invoices, or scanned documents. image2text is a modular OCR pipeline
Clarity|Reproducibility|Control
📂 github.com/eddsosa/image2text
#Python #OCR #Tesseract #OpenSource #ScientificSoftware #image2text #PDFtoText
image2text 🚀
Text from images / PDFs? Whether you're parsing lab reports, invoices, or scanned documents. image2text is a modular OCR pipeline
Clarity|Reproducibility|Control
📂 github.com/eddsosa/image2text
#Python #OCR #Tesseract #OpenSource #ScientificSoftware #image2text #PDFtoText
GitHub - eddsosa/image2text
Contribute to eddsosa/image2text development by creating an account on GitHub.
github.com
November 7, 2025 at 1:16 AM
New Module
image2text 🚀
Text from images / PDFs? Whether you're parsing lab reports, invoices, or scanned documents. image2text is a modular OCR pipeline
Clarity|Reproducibility|Control
📂 github.com/eddsosa/image2text
#Python #OCR #Tesseract #OpenSource #ScientificSoftware #image2text #PDFtoText
image2text 🚀
Text from images / PDFs? Whether you're parsing lab reports, invoices, or scanned documents. image2text is a modular OCR pipeline
Clarity|Reproducibility|Control
📂 github.com/eddsosa/image2text
#Python #OCR #Tesseract #OpenSource #ScientificSoftware #image2text #PDFtoText
🛠️ Learn to create and modify build files in our hybrid training session:
CMake – Introduction
📅 7 Oct 2026 | 09:00–12:00 CEST
📍 ICTS KU Leuven or online
👨🏫 Mag Selwa
Register: www.vscentrum.be/events/cmake...
#CMake #HPC #ScientificSoftware
CMake – Introduction
📅 7 Oct 2026 | 09:00–12:00 CEST
📍 ICTS KU Leuven or online
👨🏫 Mag Selwa
Register: www.vscentrum.be/events/cmake...
#CMake #HPC #ScientificSoftware
September 15, 2026 at 12:38 PM
🛠️ Learn to create and modify build files in our hybrid training session:
CMake – Introduction
📅 7 Oct 2026 | 09:00–12:00 CEST
📍 ICTS KU Leuven or online
👨🏫 Mag Selwa
Register: www.vscentrum.be/events/cmake...
#CMake #HPC #ScientificSoftware
CMake – Introduction
📅 7 Oct 2026 | 09:00–12:00 CEST
📍 ICTS KU Leuven or online
👨🏫 Mag Selwa
Register: www.vscentrum.be/events/cmake...
#CMake #HPC #ScientificSoftware
🔔 Slides & recordings from the 2025 Improving Scientific Software Conference are now available within the online conference program: sea.ucar.edu/iss/2025-pro...
Thanks to all who joined us—see you in 2026! #ISS2025 #ScientificSoftware
Thanks to all who joined us—see you in 2026! #ISS2025 #ScientificSoftware
UCAR Software Engineering Assembly - Program
The public facing site for the UCAR SEA featuring news, event information, and best practices.
sea.ucar.edu
April 29, 2025 at 3:24 PM
🔔 Slides & recordings from the 2025 Improving Scientific Software Conference are now available within the online conference program: sea.ucar.edu/iss/2025-pro...
Thanks to all who joined us—see you in 2026! #ISS2025 #ScientificSoftware
Thanks to all who joined us—see you in 2026! #ISS2025 #ScientificSoftware
Attending #JuliaCon 2025 in Pittsburgh? Join our hands-on #Dyad Studio workshop. Learn how Dyad blends declarative and imperative #modeling, explore Dyad Analysis, and extend models with your favorite packages. pretalx.com/juliacon-202...
#julialang #ModelBasedDesign #Simulation #ScientificSoftware
#julialang #ModelBasedDesign #Simulation #ScientificSoftware
July 16, 2025 at 4:57 PM
Attending #JuliaCon 2025 in Pittsburgh? Join our hands-on #Dyad Studio workshop. Learn how Dyad blends declarative and imperative #modeling, explore Dyad Analysis, and extend models with your favorite packages. pretalx.com/juliacon-202...
#julialang #ModelBasedDesign #Simulation #ScientificSoftware
#julialang #ModelBasedDesign #Simulation #ScientificSoftware
The Energy Climate & Environment program at @iiasa.ac.at had its quarterly meeting today (~100 researchers), so I had to reflect on our role as community data hub and what to present on behalf of the #ScenarioServices & #ScientificSoftware team.
ℹ️ iiasa.ac.at/themes/scena...
Time for a 🧵...
🔌💡
ℹ️ iiasa.ac.at/themes/scena...
Time for a 🧵...
🔌💡
January 17, 2025 at 4:52 PM
The Energy Climate & Environment program at @iiasa.ac.at had its quarterly meeting today (~100 researchers), so I had to reflect on our role as community data hub and what to present on behalf of the #ScenarioServices & #ScientificSoftware team.
ℹ️ iiasa.ac.at/themes/scena...
Time for a 🧵...
🔌💡
ℹ️ iiasa.ac.at/themes/scena...
Time for a 🧵...
🔌💡
his feature is especially useful for reaction mechanism studies, catalysis, DFT workflows, and teaching computational chemistry. #ComputationalChemistry #QuantumChemistry #ORCA #DFT #Catalysis #ReactionMechanisms #PES #ReactionProfile #ScientificSoftware #OpenSource #AutoChemy
June 19, 2026 at 5:49 PM
his feature is especially useful for reaction mechanism studies, catalysis, DFT workflows, and teaching computational chemistry. #ComputationalChemistry #QuantumChemistry #ORCA #DFT #Catalysis #ReactionMechanisms #PES #ReactionProfile #ScientificSoftware #OpenSource #AutoChemy
Applications are being accepted for the 2026 BSSw Fellowship!!
Get recognized for your passion around high-quality scientific software to improve scientific productivity.
Receive up to $25,000 for an activity that promotes better
#scientificsoftware. More details:
bssw.io/blog_posts/a...
Get recognized for your passion around high-quality scientific software to improve scientific productivity.
Receive up to $25,000 for an activity that promotes better
#scientificsoftware. More details:
bssw.io/blog_posts/a...
Applications Open for the 2026 BSSw Fellowship Program
Applications are now open for the 2026 BSSw Fellowship Program, which gives recognition and funding to leaders and advocates of high-quality scientific software.
bssw.io
August 26, 2025 at 5:55 PM
Applications are being accepted for the 2026 BSSw Fellowship!!
Get recognized for your passion around high-quality scientific software to improve scientific productivity.
Receive up to $25,000 for an activity that promotes better
#scientificsoftware. More details:
bssw.io/blog_posts/a...
Get recognized for your passion around high-quality scientific software to improve scientific productivity.
Receive up to $25,000 for an activity that promotes better
#scientificsoftware. More details:
bssw.io/blog_posts/a...
A decade of building scientific software taught me this: innovation lives where chemistry meets code—docs, UX, collaboration, and reproducibility are the real force multipliers. 💡🧪
#scientificsoftware #computationalchemistry What do you think?
https://idees.moleculair.es/chemistrycodes
#scientificsoftware #computationalchemistry What do you think?
https://idees.moleculair.es/chemistrycodes
October 26, 2025 at 2:16 PM
A decade of building scientific software taught me this: innovation lives where chemistry meets code—docs, UX, collaboration, and reproducibility are the real force multipliers. 💡🧪
#scientificsoftware #computationalchemistry What do you think?
https://idees.moleculair.es/chemistrycodes
#scientificsoftware #computationalchemistry What do you think?
https://idees.moleculair.es/chemistrycodes
📖 I've seen plenty of prototypes and polished programs of LLMs searching for relevant lit, extracting data, and appraising its quality.
But no evaluations of its ability to synthesize the literature into a clear and accurate whole. 🧩
#metascience #AIinScience #LLM #scientificsoftware
But no evaluations of its ability to synthesize the literature into a clear and accurate whole. 🧩
#metascience #AIinScience #LLM #scientificsoftware
July 29, 2025 at 9:23 PM
📖 I've seen plenty of prototypes and polished programs of LLMs searching for relevant lit, extracting data, and appraising its quality.
But no evaluations of its ability to synthesize the literature into a clear and accurate whole. 🧩
#metascience #AIinScience #LLM #scientificsoftware
But no evaluations of its ability to synthesize the literature into a clear and accurate whole. 🧩
#metascience #AIinScience #LLM #scientificsoftware
The #Energy #Climate & #Environment program at #IIASA is looking for an #IntegratedAssessment modeler to join the #MESSAGEix team!
Come work with us on policy-relevant scenarios and state-of-the-art #opensource #ScientificSoftware tools...
📝 iiasa.ac.at/employment/j...
🔌💡
Come work with us on policy-relevant scenarios and state-of-the-art #opensource #ScientificSoftware tools...
📝 iiasa.ac.at/employment/j...
🔌💡
April 6, 2024 at 4:33 AM
The #Energy #Climate & #Environment program at #IIASA is looking for an #IntegratedAssessment modeler to join the #MESSAGEix team!
Come work with us on policy-relevant scenarios and state-of-the-art #opensource #ScientificSoftware tools...
📝 iiasa.ac.at/employment/j...
🔌💡
Come work with us on policy-relevant scenarios and state-of-the-art #opensource #ScientificSoftware tools...
📝 iiasa.ac.at/employment/j...
🔌💡
I'm excited to present "Finding Tautomers" at the first North American #rdkit User Group Meeting in the #boston #ma area on Friday April 11!
Reminder that I'm #OpenToWork so if you're in the area and hiring for #Cheminformatics or #scientificsoftware […]
[Original post on fosstodon.org]
Reminder that I'm #OpenToWork so if you're in the area and hiring for #Cheminformatics or #scientificsoftware […]
[Original post on fosstodon.org]
April 8, 2025 at 8:11 PM
I'm excited to present "Finding Tautomers" at the first North American #rdkit User Group Meeting in the #boston #ma area on Friday April 11!
Reminder that I'm #OpenToWork so if you're in the area and hiring for #Cheminformatics or #scientificsoftware […]
[Original post on fosstodon.org]
Reminder that I'm #OpenToWork so if you're in the area and hiring for #Cheminformatics or #scientificsoftware […]
[Original post on fosstodon.org]
You are welcome to contribute to my R packages. It is a great opportunity for anyone aspiring to transition from procedural empirical analysis code to package development. I will try to make the size of my commits more collaboration-friendly 😄. #rStats #openSource #scientificSoftware
November 28, 2024 at 10:25 AM
You are welcome to contribute to my R packages. It is a great opportunity for anyone aspiring to transition from procedural empirical analysis code to package development. I will try to make the size of my commits more collaboration-friendly 😄. #rStats #openSource #scientificSoftware
🤖 An AI called ERA can now write expert-level scientific code - outperforming humans on tasks like COVID-19 forecasts and genomics! www.news-medical.net/news/2026052... #AI #ScientificSoftware #Innovation @nature.com
How an AI system learned to write expert-level scientific code
ERA is an AI system that uses large language models and tree search to automatically write, test, and refine scientific software for measurable research tasks. Across bioinformatics, COVID-19 forecast...
www.news-medical.net
May 21, 2026 at 3:20 AM
🤖 An AI called ERA can now write expert-level scientific code - outperforming humans on tasks like COVID-19 forecasts and genomics! www.news-medical.net/news/2026052... #AI #ScientificSoftware #Innovation @nature.com
🌍 Hear from Xavier Yepes on how #ESiWACE3 helps boost #ClimateModels for pre-exascale!
Get free HPC engineering support: tuning, portability, profiling & more.
▶ Watch: youtu.be/intGJDQ-07E?...
Apply: www.esiwace.eu/services/sof...
#HPC #Exascale #ScientificSoftware #WeatherModels
Get free HPC engineering support: tuning, portability, profiling & more.
▶ Watch: youtu.be/intGJDQ-07E?...
Apply: www.esiwace.eu/services/sof...
#HPC #Exascale #ScientificSoftware #WeatherModels
Call for Proposals: Support on domain-specific tools and technologies
Description of the Open Call for Proposals on Support on domain-specific tools and technologies.
Video by Latest Thinking
More info here: https://www.esiwace.eu/services/software-support
youtu.be
August 24, 2025 at 8:58 AM
🌍 Hear from Xavier Yepes on how #ESiWACE3 helps boost #ClimateModels for pre-exascale!
Get free HPC engineering support: tuning, portability, profiling & more.
▶ Watch: youtu.be/intGJDQ-07E?...
Apply: www.esiwace.eu/services/sof...
#HPC #Exascale #ScientificSoftware #WeatherModels
Get free HPC engineering support: tuning, portability, profiling & more.
▶ Watch: youtu.be/intGJDQ-07E?...
Apply: www.esiwace.eu/services/sof...
#HPC #Exascale #ScientificSoftware #WeatherModels
🚀 𝗪𝗲’𝗿𝗲 𝗛𝗶𝗿𝗶𝗻𝗴 𝗮𝘁 𝗠𝗮𝘁𝟯𝗿𝗮
Help us build the future of digital materials R&D.
We are currently looking for:
☀️ 𝗖𝗼𝗺𝗽𝘂𝘁𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗦𝗰𝗶𝗲𝗻𝘁𝗶𝘀𝘁
🤝 𝗖𝗼𝗺𝗺𝘂𝗻𝗶𝘁𝘆 𝗘𝘃𝗮𝗻𝗴𝗲𝗹𝗶𝘀𝘁
Explore the open positions: apply.workable.com/mat3ra/
#Hiring #MaterialsScience #ComputationalScience #AIJobs #ScientificSoftware
Help us build the future of digital materials R&D.
We are currently looking for:
☀️ 𝗖𝗼𝗺𝗽𝘂𝘁𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗦𝗰𝗶𝗲𝗻𝘁𝗶𝘀𝘁
🤝 𝗖𝗼𝗺𝗺𝘂𝗻𝗶𝘁𝘆 𝗘𝘃𝗮𝗻𝗴𝗲𝗹𝗶𝘀𝘁
Explore the open positions: apply.workable.com/mat3ra/
#Hiring #MaterialsScience #ComputationalScience #AIJobs #ScientificSoftware
August 28, 2026 at 7:01 PM
🚀 𝗪𝗲’𝗿𝗲 𝗛𝗶𝗿𝗶𝗻𝗴 𝗮𝘁 𝗠𝗮𝘁𝟯𝗿𝗮
Help us build the future of digital materials R&D.
We are currently looking for:
☀️ 𝗖𝗼𝗺𝗽𝘂𝘁𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗦𝗰𝗶𝗲𝗻𝘁𝗶𝘀𝘁
🤝 𝗖𝗼𝗺𝗺𝘂𝗻𝗶𝘁𝘆 𝗘𝘃𝗮𝗻𝗴𝗲𝗹𝗶𝘀𝘁
Explore the open positions: apply.workable.com/mat3ra/
#Hiring #MaterialsScience #ComputationalScience #AIJobs #ScientificSoftware
Help us build the future of digital materials R&D.
We are currently looking for:
☀️ 𝗖𝗼𝗺𝗽𝘂𝘁𝗮𝘁𝗶𝗼𝗻𝗮𝗹 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗦𝗰𝗶𝗲𝗻𝘁𝗶𝘀𝘁
🤝 𝗖𝗼𝗺𝗺𝘂𝗻𝗶𝘁𝘆 𝗘𝘃𝗮𝗻𝗴𝗲𝗹𝗶𝘀𝘁
Explore the open positions: apply.workable.com/mat3ra/
#Hiring #MaterialsScience #ComputationalScience #AIJobs #ScientificSoftware
Capsules provide an integral part of the SBGrid platform, supporting streamlined access to the research-software ecosystem within the SBGrid collection, with generalizability to other domains #StructuralBiology #ScientificSoftware #FAIRPrinciples t.co/abYw9ipYCd
June 19, 2024 at 2:29 PM
Capsules provide an integral part of the SBGrid platform, supporting streamlined access to the research-software ecosystem within the SBGrid collection, with generalizability to other domains #StructuralBiology #ScientificSoftware #FAIRPrinciples t.co/abYw9ipYCd