Loris Ercole
Loris Ercole
Fixes #4170 If a `TrajectoryData` does not contain an array `cells` the `get_step_data` method should define and return `cell = None`. There was a typo that caused an error in...
In the `PwBaseWorkChain`, whenever one specifies a `kpoints_distance` that results in a `[1, 1, 1]` k-points mesh, i.e. a **Gamma-only calculation**, I suggest that the PW settings node should be...
Hello, I am trying to build the OpenMOLCAS Fortran interface with the `BUILD_OPENMOLCAS_INTERFACE` option, but I get these errors: ``` /mnt/nvme/tmpscratch/root/spack-stage/spack-stage-scine-qcmaquis-3.1.4-e4onxoy7w5qj5giziaxktohwqcsswbmu/spack-src/dmrg/lib/interfaces/openmolcas/qcmaquis_interface.f90:1071:25: 1071 | Call GA_Brdcst(MT_DBL, [res], storage_size(res)/8, 0) | 1...
### Default tests I have run the tests on 4 MPI tasks (as hardcoded in the tests scripts), and they all pass flawlessly, except for the `DQMC/multislater_ghf_gi` one, for which...
I noticed that `cepstral_log` prints with *float* string format, which can be annoying when dealing with very big/small numbers: https://github.com/sissaschool/sportran/blob/0467486b2c81e2a90783a820c62e41f5ad489b10/sportran/current/current.py#L393 In the examples of #62, this is the output, which...
Following PEP 621 it is now possible to fully define the build procedure of your package in `pyproject.toml`. The `setup.py` will be deprecated. `MANIFEST.in` is no longer necessary if we...
There is interest in performing (thermal) conductivity calculations for anisotropic systems. In general, one wants to compute the full 3x3 conductivity matrix:  `\begin{bmatrix} \kappa_{xx} & \kappa_{xy} & \kappa_{xz} \\...
We should add to the examples the calculation of the autocorrelation function and the Green-Kubo integral, for comparisons against the cepstral method. This is useful to check the consistency of...
The _f*_ analysis is not well documented. We should add it to the examples, and to the future documentation.
Version 1.6.1 of `serenity` is added, some dependencies are made more explicit, some options are improved or fixed. The url of `serenity-libint` is fixed. The old url is not reachable...