Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / susilehtola/erkale issues and pull requests

#91 - Unitary optimized PM localization on largely conjugated systems

Issue - State: closed - Opened by FreemanTheMaverick 5 months ago - 3 comments

#90 - Changes

Pull Request - State: closed - Opened by susilehtola 10 months ago

#89 - Some changes

Pull Request - State: closed - Opened by susilehtola 10 months ago

#88 - Confusion about SAP as initial guess

Issue - State: closed - Opened by FreemanTheMaverick over 1 year ago - 4 comments

#86 - Move fitted SAP code from SCF to basis set

Pull Request - State: closed - Opened by susilehtola over 1 year ago

#85 - Fix #83

Pull Request - State: closed - Opened by susilehtola over 1 year ago

#84 - Catching C++ exceptions is now a compile time option

Pull Request - State: closed - Opened by susilehtola over 1 year ago

#83 - Error in localization run

Issue - State: closed - Opened by theonov13 over 1 year ago

#82 - Allow customizing the DFT basis and density cutoffs

Pull Request - State: closed - Opened by susilehtola about 2 years ago

#81 - Fix computation of completeness profiles

Pull Request - State: closed - Opened by susilehtola about 2 years ago

#80 - Update libxc version check

Pull Request - State: closed - Opened by susilehtola about 2 years ago

#79 - Implement support for finite magnetic field for linear symmetry

Pull Request - State: closed - Opened by susilehtola about 2 years ago

#78 - Fix includes such that system Armadillo can be used

Pull Request - State: closed - Opened by susilehtola about 2 years ago

#77 - Don't use OpenMP flags in preprocessor if OpenMP was not enabled

Pull Request - State: closed - Opened by susilehtola over 2 years ago

#77 - Don't use OpenMP flags in preprocessor if OpenMP was not enabled

Pull Request - State: closed - Opened by susilehtola over 2 years ago

#75 - Can Erkale compute in sutuations when free electrons/ions are involved ?

Issue - State: closed - Opened by yurivict over 2 years ago - 5 comments

#75 - Can Erkale compute in sutuations when free electrons/ions are involved ?

Issue - State: closed - Opened by yurivict over 2 years ago - 5 comments

#74 - Adapt DFT code to up-to-date libxc

Pull Request - State: closed - Opened by susilehtola over 2 years ago

#74 - Adapt DFT code to up-to-date libxc

Pull Request - State: closed - Opened by susilehtola over 2 years ago

#73 - Fix laplacian forces

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#73 - Fix laplacian forces

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#72 - Fix meta-GGA laplacian forces

Issue - State: closed - Opened by susilehtola almost 3 years ago

#72 - Fix meta-GGA laplacian forces

Issue - State: closed - Opened by susilehtola almost 3 years ago

#71 - Reference for automatically generated auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#71 - Reference for automatically generated auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#70 - Fix index error in B_matrix

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#70 - Fix index error in B_matrix

Pull Request - State: closed - Opened by susilehtola almost 3 years ago

#69 - Improved automatic generation of auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola about 3 years ago

#69 - Improved automatic generation of auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola about 3 years ago

#67 - S^2 expectation value was not computed correctly in PZ-SIC.

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#67 - S^2 expectation value was not computed correctly in PZ-SIC.

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#66 - Fix ci build

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#66 - Fix ci build

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#65 - Automatic formation of auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#65 - Automatic formation of auxiliary basis sets

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#64 - Implement computation of the RI error

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#64 - Implement computation of the RI error

Pull Request - State: closed - Opened by susilehtola over 3 years ago

#62 - Fix closing shell if script gets sourced

Pull Request - State: closed - Opened by wangenau almost 4 years ago - 1 comment

#62 - Fix closing shell if script gets sourced

Pull Request - State: closed - Opened by wangenau almost 4 years ago - 1 comment

#61 - Realtivistic Hamiltonians in Erkale?

Issue - State: closed - Opened by chrinide about 4 years ago - 1 comment

#61 - Realtivistic Hamiltonians in Erkale?

Issue - State: closed - Opened by chrinide about 4 years ago - 1 comment

#60 - Realtivistic Hamiltonians in Erkale?

Issue - State: closed - Opened by chrinide about 4 years ago - 1 comment

#60 - Realtivistic Hamiltonians in Erkale?

Issue - State: closed - Opened by chrinide about 4 years ago - 1 comment

#59 - Add actions CI

Pull Request - State: closed - Opened by mjw99 about 4 years ago

#59 - Add actions CI

Pull Request - State: closed - Opened by mjw99 about 4 years ago

#58 - Why is energy computation in Erkale slower than in NWChem?

Issue - State: closed - Opened by yurivict over 4 years ago - 1 comment

#58 - Why is energy computation in Erkale slower than in NWChem?

Issue - State: closed - Opened by yurivict over 4 years ago - 1 comment

#57 - Use Gershgorin theorem to initialize partial Cholesky.

Pull Request - State: closed - Opened by susilehtola over 4 years ago

#57 - Use Gershgorin theorem to initialize partial Cholesky.

Pull Request - State: closed - Opened by susilehtola over 4 years ago

#56 - Include support for Gaussian fits to SAP.

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#56 - Include support for Gaussian fits to SAP.

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#55 - Implement partial Cholesky orthonormalization (doi: 10.1063/1.5139948).

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#55 - Implement partial Cholesky orthonormalization (doi: 10.1063/1.5139948).

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#54 - Reduced Cholesky basis sets

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#54 - Reduced Cholesky basis sets

Pull Request - State: closed - Opened by susilehtola almost 5 years ago

#53 - Suggest simple changes to make localization engine more many-body method 'friendly'

Pull Request - State: closed - Opened by bkesk almost 5 years ago - 7 comments

#53 - Suggest simple changes to make localization engine more many-body method 'friendly'

Pull Request - State: closed - Opened by bkesk almost 5 years ago - 7 comments

#52 - How to compile the contrib code in erkale?

Issue - State: closed - Opened by chrinide about 5 years ago - 2 comments

#52 - How to compile the contrib code in erkale?

Issue - State: closed - Opened by chrinide about 5 years ago - 2 comments

#51 - undefined reference to `settings'

Issue - State: closed - Opened by yurivict over 5 years ago - 1 comment

#51 - undefined reference to `settings'

Issue - State: closed - Opened by yurivict over 5 years ago - 1 comment

#50 - LinearFreeze to determine some sort of occupations automatically

Pull Request - State: closed - Opened by susilehtola over 5 years ago

#50 - LinearFreeze to determine some sort of occupations automatically

Pull Request - State: closed - Opened by susilehtola over 5 years ago

#49 - The manual doesn't really explain how to visualize orbitals in Avogadro

Issue - State: closed - Opened by yurivict over 5 years ago - 1 comment

#49 - The manual doesn't really explain how to visualize orbitals in Avogadro

Issue - State: closed - Opened by yurivict over 5 years ago - 1 comment

#48 - [questions]

Issue - State: closed - Opened by yurivict almost 6 years ago - 5 comments

#48 - [questions]

Issue - State: closed - Opened by yurivict almost 6 years ago - 5 comments

#47 - Simplify m_indices function

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#47 - Simplify m_indices function

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#46 - minor change github to gitlab

Pull Request - State: closed - Opened by neelravi almost 6 years ago - 1 comment

#46 - minor change github to gitlab

Pull Request - State: closed - Opened by neelravi almost 6 years ago - 1 comment

#45 - Implement combined Schwarz bound

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#45 - Implement combined Schwarz bound

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#44 - Computation results are printed to the standard output

Issue - State: closed - Opened by yurivict almost 6 years ago - 1 comment

#44 - Computation results are printed to the standard output

Issue - State: closed - Opened by yurivict almost 6 years ago - 1 comment

#43 - Switch to using global settings

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#43 - Switch to using global settings

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#42 - Can now specify occupied orbital symmetry in diatomic calculations.

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#42 - Can now specify occupied orbital symmetry in diatomic calculations.

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#41 - Process exceptions in main functions

Pull Request - State: closed - Opened by yurivict almost 6 years ago - 1 comment

#41 - Process exceptions in main functions

Pull Request - State: closed - Opened by yurivict almost 6 years ago - 1 comment

#40 - Exceptions cause program to abort and never print their error messages

Issue - State: closed - Opened by yurivict almost 6 years ago - 7 comments

#40 - Exceptions cause program to abort and never print their error messages

Issue - State: closed - Opened by yurivict almost 6 years ago - 7 comments

#39 - SAD guess ended up using incorrect occupations in a previous commit

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#39 - SAD guess ended up using incorrect occupations in a previous commit

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#38 - Add Huckel-type guess

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#38 - Add Huckel-type guess

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#37 - Implement Gaussian basis variant of SAP guess

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#37 - Implement Gaussian basis variant of SAP guess

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#36 - Fix EMD test

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#36 - Fix EMD test

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#35 - Another try to fix the tests.

Pull Request - State: closed - Opened by susilehtola almost 6 years ago

#35 - Another try to fix the tests.

Pull Request - State: closed - Opened by susilehtola almost 6 years ago