GitHub / materialsvirtuallab/matcalc issues and pull requests
#78 - pre-commit autoupdate
Pull Request -
State: open - Opened by pre-commit-ci[bot] about 1 month ago
- 1 comment
#77 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 1 month ago
- 1 comment
#76 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 2 months ago
- 1 comment
#75 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] about 2 months ago
- 1 comment
#74 - Update OCPCalculator with the newer FairChemCalculator
Pull Request -
State: closed - Opened by atulcthakur about 2 months ago
- 3 comments
#73 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 2 months ago
- 1 comment
#72 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 2 months ago
- 1 comment
#71 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 2 months ago
- 1 comment
#70 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 3 months ago
- 1 comment
#69 - pre-commit autoupdate
Pull Request -
State: closed - Opened by pre-commit-ci[bot] 3 months ago
- 1 comment
#68 - Add `LAMMPSMDCalc` for molecular dynamics using LAMMPS
Pull Request -
State: closed - Opened by rul048 3 months ago
- 5 comments
#67 - Bump nokogiri from 1.18.4 to 1.18.8 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies, ruby
#66 - Reproduced benchmarks easily
Pull Request -
State: closed - Opened by rul048 3 months ago
- 5 comments
#65 - [WIP] Add `PheasyCalc` class for higher order phonon calculations
Pull Request -
State: open - Opened by leslie-zheng 4 months ago
- 5 comments
#64 - About reproducing the website results
Issue -
State: closed - Opened by Asecretboy 4 months ago
- 3 comments
#63 - [Bug]: Inconsistent Return Types in RelaxCalc
Issue -
State: open - Opened by atulcthakur 4 months ago
Labels: bug, relax
#62 - Add `MDCalc` class for molecular dynamics simulations
Pull Request -
State: closed - Opened by rul048 4 months ago
- 2 comments
#61 - Add MEP information in NEBCalc
Pull Request -
State: closed - Opened by drakeyu 4 months ago
- 1 comment
#60 - Add `SurfaceCalc` class for computing surface energies
Pull Request -
State: closed - Opened by atulcthakur 4 months ago
- 9 comments
#59 - [Feature Request]: NEBCalc should return all image information, e.g., final structure for each image.
Issue -
State: closed - Opened by shyuep 4 months ago
#58 - Add Support for Mattersim, Fairchem-Core, PET-MAD, and DeepMD Universal ML Potentials
Pull Request -
State: closed - Opened by atulcthakur 4 months ago
- 6 comments
#57 - Enhance RelaxationBenchmark to EquilibriumBenchmark
Pull Request -
State: closed - Opened by rul048 4 months ago
- 1 comment
#56 - [Feature Request]: Control symmetry reduction in `ElasticityCalc`
Issue -
State: closed - Opened by janosh 4 months ago
- 3 comments
#55 - Adding SofteningBenchmark
Pull Request -
State: closed - Opened by bowen-bd 4 months ago
- 1 comment
#54 - Adding WBM high energy states dataset for softening benchmark
Pull Request -
State: closed - Opened by bowen-bd 4 months ago
- 1 comment
#53 - Add Support for Mattersim, Fairchem-Core, PET-MAD, and DeePMD Universal ML Potentials with Isolated Environment Testing
Pull Request -
State: closed - Opened by atulcthakur 4 months ago
- 2 comments
#52 - Add codes, unittests and data for RelaxationBenchmark
Pull Request -
State: closed - Opened by rul048 4 months ago
- 1 comment
#51 - Fix redundant argument passing in Orb calculator initialization
Pull Request -
State: closed - Opened by atulcthakur 4 months ago
- 1 comment
#50 - Bump nokogiri from 1.18.3 to 1.18.4 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 4 months ago
Labels: dependencies, ruby
#49 - Added support for ORB and GRACE universal calculators
Pull Request -
State: closed - Opened by atulcthakur 4 months ago
- 1 comment
#48 - Allow user to perturb structure before relaxation
Pull Request -
State: closed - Opened by rul048 4 months ago
- 1 comment
#47 - Use stress_unit for unit specification
Pull Request -
State: closed - Opened by rul048 5 months ago
- 2 comments
#46 - Add phonon benchmark data, codes and unittests
Pull Request -
State: closed - Opened by rul048 5 months ago
- 1 comment
#45 - PBE benchmark dataset availability
Issue -
State: closed - Opened by svandenhaute 5 months ago
- 3 comments
#44 - Add MatCalc-Benchmark notebook
Pull Request -
State: closed - Opened by rul048 5 months ago
- 1 comment
#43 - Option to relax strained structures in ElasticityCalc
Pull Request -
State: closed - Opened by lbluque 5 months ago
- 3 comments
#42 - Bump nokogiri from 1.16.5 to 1.18.3 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies, ruby
#41 - Add nequip calculator to PESCalculator matcalc/utils.py
Pull Request -
State: closed - Opened by AntObi 8 months ago
- 2 comments
#40 - Bump rexml from 3.3.6 to 3.3.9 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 9 months ago
Labels: dependencies, ruby
#39 - [Discussion]: Duplication / overlap of efforts with atomate2
Issue -
State: closed - Opened by esoteric-ephemera 10 months ago
- 4 comments
#38 - Bump scikit-learn from 1.3.1 to 1.5.0
Pull Request -
State: closed - Opened by dependabot[bot] 10 months ago
- 1 comment
Labels: dependencies, python
#37 - Bump webrick from 1.8.1 to 1.8.2 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 10 months ago
Labels: dependencies, ruby
#36 - Add phonon-phonon interaction and related properties calculation to matcalc
Pull Request -
State: closed - Opened by rul048 11 months ago
- 5 comments
#35 - Bump rexml from 3.3.3 to 3.3.6 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] 11 months ago
Labels: dependencies, ruby
#34 - Add customized potential interface to matcalc/utils.py
Pull Request -
State: closed - Opened by rul048 11 months ago
- 17 comments
#33 - Set the explicit version for dgl and pytorch in pyproject.toml
Pull Request -
State: closed - Opened by kenko911 11 months ago
#31 - [Feature Request]: Wrapper for other MLPs
Issue -
State: closed - Opened by shyuep 12 months ago
#30 - Add quasi-harmonic phonon calculation to matcalc
Pull Request -
State: closed - Opened by rul048 12 months ago
- 6 comments
#29 - Add static calculation feature to matcalc/relaxation.py
Pull Request -
State: closed - Opened by rul048 12 months ago
- 2 comments
#28 - Bump rexml from 3.2.5 to 3.3.3 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
- 1 comment
Labels: dependencies, ruby
#27 - Bump rexml from 3.2.5 to 3.3.2 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
- 1 comment
Labels: dependencies, ruby
#26 - Add SevenNet to MatCalc
Pull Request -
State: closed - Opened by AntObi about 1 year ago
- 1 comment
Labels: docs, new calc
#25 - Bump rexml from 3.2.5 to 3.2.8 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
- 1 comment
Labels: dependencies, ruby
#24 - Bump nokogiri from 1.16.2 to 1.16.5 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies, ruby
#23 - Fix `examples/Calculating MLIP properties.ipynb` using ML-relaxed structure for next model in loop
Pull Request -
State: closed - Opened by rul048 about 1 year ago
Labels: docs, fix
#22 - Calculated and saved more necessary phonon calculation results
Pull Request -
State: closed - Opened by rul048 over 1 year ago
- 3 comments
#21 - Enforce using dgl==1.1.3 in requirement-ci.txt
Pull Request -
State: closed - Opened by kenko911 over 1 year ago
- 4 comments
Labels: dependencies, matgl
#20 - Bump pymatgen from 2023.11.12 to 2024.2.20
Pull Request -
State: closed - Opened by dependabot[bot] over 1 year ago
- 1 comment
Labels: dependencies, python
#19 - Fix `TypeError` and `AttributeError` in `is_ase_optimizer()`
Pull Request -
State: closed - Opened by janosh over 1 year ago
Labels: fix, ase
#18 - Bump nokogiri from 1.15.3 to 1.16.2 in /docs
Pull Request -
State: closed - Opened by dependabot[bot] over 1 year ago
- 1 comment
Labels: dependencies
#17 - Fixed the unit error in documentation of phonon.py
Pull Request -
State: closed - Opened by rul048 over 1 year ago
- 5 comments
#16 - Define util functions `is_ase_optimizer` and `get_ase_optimizer`
Pull Request -
State: closed - Opened by janosh over 1 year ago
Labels: neb, refactor, relax
#15 - Fix `get_universal_calculator` AttributeError: 'SumCalculator' object has no attribute 'lower'
Pull Request -
State: closed - Opened by janosh over 1 year ago
- 1 comment
Labels: breaking, fix
#14 - [Bug]: using mace with dispersion results in crash
Issue -
State: closed - Opened by alinelena over 1 year ago
- 1 comment
Labels: bug
#13 - Add `NEBCalculator` with M3GNet and CHGNet example notebook
Pull Request -
State: closed - Opened by JiQi535 over 1 year ago
- 3 comments
Labels: enhancement, neb, needs testing
#12 - Improvements to EOS and Elasticity calculators
Pull Request -
State: closed - Opened by PROA200 over 1 year ago
- 4 comments
Labels: enhancement, eos, elast
#11 - Add MACE to recognized `UNIVERSAL_CALCULATORS`
Pull Request -
State: closed - Opened by janosh over 1 year ago
Labels: enhancement
#10 - `ElasticityCalc` `norm_strains` and `shear_strains` should default to lists
Issue -
State: closed - Opened by matthewkuner over 1 year ago
- 1 comment
Labels: enhancement, elast
#8 - fixed EOS calculator
Pull Request -
State: closed - Opened by kenko911 almost 2 years ago
#7 - Improve `EOSCalc` test coverage
Pull Request -
State: closed - Opened by janosh almost 2 years ago
- 1 comment
Labels: tests
#6 - Rename EOSCalc return dict keys
Pull Request -
State: closed - Opened by janosh almost 2 years ago
- 1 comment
Labels: breaking, tests
#5 - `get_universal_calculator()` return ASE calculators as-is
Pull Request -
State: closed - Opened by janosh almost 2 years ago
Labels: enhancement, ux
#4 - More flexible `get_universal_calculator()`
Pull Request -
State: closed - Opened by janosh almost 2 years ago
Labels: docs, enhancement, ux
#3 - `RelaxCalc` support any ASE optimizer
Pull Request -
State: closed - Opened by janosh almost 2 years ago
- 1 comment
Labels: types, ux
#2 - Elastic properties
Issue -
State: closed - Opened by shyuep about 2 years ago
Labels: enhancement
#1 - Phonon properties
Issue -
State: closed - Opened by shyuep about 2 years ago
- 14 comments
Labels: enhancement