Ecosyste.ms: Issues

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GitHub / jkitchin/jasp issues and pull requests

#59 - Potential atom sorting problem when creating slab from bulk atoms object

Issue - State: closed - Opened by jboes almost 9 years ago - 20 comments

#59 - Potential atom sorting problem when creating slab from bulk atoms object

Issue - State: closed - Opened by jboes almost 9 years ago - 20 comments

#58 - Minor bug corrections and an update to get_required_memory()

Pull Request - State: closed - Opened by jboes almost 9 years ago

#58 - Minor bug corrections and an update to get_required_memory()

Pull Request - State: closed - Opened by jboes almost 9 years ago

#57 - exception handler calculator shouldn't return None

Issue - State: closed - Opened by jboes almost 9 years ago - 2 comments

#57 - exception handler calculator shouldn't return None

Issue - State: closed - Opened by jboes almost 9 years ago - 2 comments

#56 - Trouble with exception_handler

Issue - State: closed - Opened by jboes almost 9 years ago - 1 comment

#56 - Trouble with exception_handler

Issue - State: closed - Opened by jboes almost 9 years ago - 1 comment

#55 - New get_property function for integration with ASE database

Pull Request - State: closed - Opened by jboes almost 9 years ago - 1 comment

#55 - New get_property function for integration with ASE database

Pull Request - State: closed - Opened by jboes almost 9 years ago - 1 comment

#54 - replace commands module in jasp/jasp_extensions.py

Issue - State: open - Opened by jkitchin almost 9 years ago

#54 - replace commands module in jasp/jasp_extensions.py

Issue - State: open - Opened by jkitchin almost 9 years ago

#52 - new bader utils

Pull Request - State: closed - Opened by prtkm over 9 years ago

#52 - new bader utils

Pull Request - State: closed - Opened by prtkm over 9 years ago

#51 - Important fix for get_required_memory()

Pull Request - State: closed - Opened by jboes over 9 years ago

#51 - Important fix for get_required_memory()

Pull Request - State: closed - Opened by jboes over 9 years ago

#50 - Unusual NEB error with beef-vaspsol binaries

Issue - State: closed - Opened by jboes over 9 years ago - 1 comment

#50 - Unusual NEB error with beef-vaspsol binaries

Issue - State: closed - Opened by jboes over 9 years ago - 1 comment

#49 - Memory estimation for VASP functions

Pull Request - State: closed - Opened by jboes over 9 years ago - 1 comment

#49 - Memory estimation for VASP functions

Pull Request - State: closed - Opened by jboes over 9 years ago - 1 comment

#48 - Error in restarting unsubmitted jobs

Pull Request - State: closed - Opened by jboes over 9 years ago

#48 - Error in restarting unsubmitted jobs

Pull Request - State: closed - Opened by jboes over 9 years ago

#47 - Minor edit to be able to read charge density from CHGCAR

Pull Request - State: closed - Opened by prtkm almost 10 years ago

#47 - Minor edit to be able to read charge density from CHGCAR

Pull Request - State: closed - Opened by prtkm almost 10 years ago

#46 - Spin Polarized charge densities

Issue - State: open - Opened by prtkm almost 10 years ago - 1 comment

#46 - Spin Polarized charge densities

Issue - State: open - Opened by prtkm almost 10 years ago - 1 comment

#45 - CHG.py vs volumetric_data.py?

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#45 - CHG.py vs volumetric_data.py?

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#44 - Fixed rounding issue in get_dipole_moment for certain cases

Pull Request - State: closed - Opened by jboes almost 10 years ago

#44 - Fixed rounding issue in get_dipole_moment for certain cases

Pull Request - State: closed - Opened by jboes almost 10 years ago

#43 - add try/except in get_dipole_moment to catch empty/missing CHG file

Pull Request - State: closed - Opened by prtkm almost 10 years ago

#43 - add try/except in get_dipole_moment to catch empty/missing CHG file

Pull Request - State: closed - Opened by prtkm almost 10 years ago

#42 - read POTCAR.Z files

Pull Request - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#42 - read POTCAR.Z files

Pull Request - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#41 - Changing the atoms object after the fact does not lead to restart or error

Issue - State: closed - Opened by prtkm almost 10 years ago - 10 comments

#41 - Changing the atoms object after the fact does not lead to restart or error

Issue - State: closed - Opened by prtkm almost 10 years ago - 10 comments

#40 - new ase trajectory parser breaks jaspsum

Issue - State: closed - Opened by prtkm almost 10 years ago - 23 comments

#40 - new ase trajectory parser breaks jaspsum

Issue - State: closed - Opened by prtkm almost 10 years ago - 23 comments

#39 - FERWE, FERDO bug

Issue - State: closed - Opened by prtkm almost 10 years ago - 2 comments

#39 - FERWE, FERDO bug

Issue - State: closed - Opened by prtkm almost 10 years ago - 2 comments

#38 - checkerr_vasp() function repair

Pull Request - State: closed - Opened by jboes almost 10 years ago

#38 - checkerr_vasp() function repair

Pull Request - State: closed - Opened by jboes almost 10 years ago

#37 - Error message raised for finished vibrational calculations

Issue - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#37 - Error message raised for finished vibrational calculations

Issue - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#36 - Added function to get the number of relaxation steps

Issue - State: closed - Opened by prtkm almost 10 years ago - 3 comments

#36 - Added function to get the number of relaxation steps

Issue - State: closed - Opened by prtkm almost 10 years ago - 3 comments

#35 - BEEF calculations malfunction when requesting multiple processors

Issue - State: closed - Opened by jboes almost 10 years ago - 3 comments

#35 - BEEF calculations malfunction when requesting multiple processors

Issue - State: closed - Opened by jboes almost 10 years ago - 3 comments

#34 - Better handling of restarts from unconverged calculations

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#34 - Better handling of restarts from unconverged calculations

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#33 - Fixed error in NEB report of unconverged directories

Pull Request - State: closed - Opened by jboes almost 10 years ago - 1 comment

#33 - Fixed error in NEB report of unconverged directories

Pull Request - State: closed - Opened by jboes almost 10 years ago - 1 comment

#32 - Added try statement to __enter__ in jasp context manager to ensure __exi...

Pull Request - State: closed - Opened by jboes almost 10 years ago - 8 comments

#32 - Added try statement to __enter__ in jasp context manager to ensure __exi...

Pull Request - State: closed - Opened by jboes almost 10 years ago - 8 comments

#31 - Weird constraints Issue

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#31 - Weird constraints Issue

Issue - State: closed - Opened by prtkm almost 10 years ago - 5 comments

#30 - Catching wrong error while reading stresses in serialize.py

Issue - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#30 - Catching wrong error while reading stresses in serialize.py

Issue - State: closed - Opened by prtkm almost 10 years ago - 1 comment

#29 - Patch to allow exceptions raised in jasp context manager to be handled

Pull Request - State: closed - Opened by jboes almost 10 years ago

#29 - Patch to allow exceptions raised in jasp context manager to be handled

Pull Request - State: closed - Opened by jboes almost 10 years ago

#28 - NEB not working for larger unit cells?

Issue - State: closed - Opened by jboes almost 10 years ago - 3 comments

#28 - NEB not working for larger unit cells?

Issue - State: closed - Opened by jboes almost 10 years ago - 3 comments

#27 - local variable 'self' referenced before assignment

Issue - State: closed - Opened by prtkm about 10 years ago - 8 comments

#27 - local variable 'self' referenced before assignment

Issue - State: closed - Opened by prtkm about 10 years ago - 8 comments

#26 - Fixed NEB runs

Pull Request - State: closed - Opened by prtkm about 10 years ago - 1 comment

#26 - Fixed NEB runs

Pull Request - State: closed - Opened by prtkm about 10 years ago - 1 comment

#25 - Error catching automatic nbands changes when running in parallel

Issue - State: closed - Opened by prtkm over 10 years ago - 8 comments

#25 - Error catching automatic nbands changes when running in parallel

Issue - State: closed - Opened by prtkm over 10 years ago - 8 comments

#24 - Cannot find files in the molecules directory

Issue - State: closed - Opened by shenggangli over 10 years ago - 1 comment

#24 - Cannot find files in the molecules directory

Issue - State: closed - Opened by shenggangli over 10 years ago - 1 comment

#23 - special setups now import from metadata correctly

Pull Request - State: closed - Opened by jboes over 10 years ago - 1 comment

#23 - special setups now import from metadata correctly

Pull Request - State: closed - Opened by jboes over 10 years ago - 1 comment

#22 - Fixed atom ordering for special setups

Pull Request - State: closed - Opened by jboes over 10 years ago - 1 comment

#22 - Fixed atom ordering for special setups

Pull Request - State: closed - Opened by jboes over 10 years ago - 1 comment

#21 - VaspNotFinished exceptions don't seem to work

Issue - State: closed - Opened by jboes almost 11 years ago - 7 comments

#21 - VaspNotFinished exceptions don't seem to work

Issue - State: closed - Opened by jboes almost 11 years ago - 7 comments

#20 - remove jobid with empty contcar

Pull Request - State: closed - Opened by jboes almost 11 years ago - 1 comment

#20 - remove jobid with empty contcar

Pull Request - State: closed - Opened by jboes almost 11 years ago - 1 comment

#19 - vasp-mode does not turn on and off

Issue - State: closed - Opened by jkitchin about 11 years ago - 1 comment
Labels: bug

#19 - vasp-mode does not turn on and off

Issue - State: closed - Opened by jkitchin about 11 years ago - 1 comment
Labels: bug

#18 - vasp-mode is missing a function for getting help

Issue - State: closed - Opened by jkitchin about 11 years ago - 1 comment

#18 - vasp-mode is missing a function for getting help

Issue - State: closed - Opened by jkitchin about 11 years ago - 1 comment

#17 - jaspsum does not read special setups in pseudopotentials

Issue - State: closed - Opened by prtkm about 11 years ago - 1 comment

#17 - jaspsum does not read special setups in pseudopotentials

Issue - State: closed - Opened by prtkm about 11 years ago - 1 comment

#16 - running jasp locally but submitting calculation to cluster

Issue - State: open - Opened by alexanderhupfer over 11 years ago - 1 comment

#16 - running jasp locally but submitting calculation to cluster

Issue - State: open - Opened by alexanderhupfer over 11 years ago - 1 comment

#15 - Jobs submitting to head node and error while calculation vibrational frequencies

Issue - State: closed - Opened by prtkm over 11 years ago - 1 comment

#15 - Jobs submitting to head node and error while calculation vibrational frequencies

Issue - State: closed - Opened by prtkm over 11 years ago - 1 comment

#14 - jasp.serialize json code does not save constraints, energy, forces, etc...

Issue - State: open - Opened by jkitchin over 11 years ago
Labels: bug

#14 - jasp.serialize json code does not save constraints, energy, forces, etc...

Issue - State: open - Opened by jkitchin over 11 years ago
Labels: bug

#13 - add new outputs for geometries

Issue - State: closed - Opened by jkitchin over 12 years ago

#13 - add new outputs for geometries

Issue - State: closed - Opened by jkitchin over 12 years ago

#12 - jaspsum -t does not work right

Issue - State: closed - Opened by jkitchin over 12 years ago - 1 comment

#12 - jaspsum -t does not work right

Issue - State: closed - Opened by jkitchin over 12 years ago - 1 comment

#10 - check out OUTCAR list of atom connectivity

Issue - State: closed - Opened by jkitchin over 12 years ago - 1 comment
Labels: enhancement

#9 - Cannot create new KPOINTS file

Issue - State: closed - Opened by jkitchin over 12 years ago - 1 comment
Labels: bug

#8 - update readme.org

Issue - State: closed - Opened by jkitchin over 12 years ago