Fortran good first issues

This issue proposes to incorporate workflow improvements from a specific pull request in the CLM-Tutorial repository into the current project. The goal is to leverage existing enhancements to streamline or optimize workflows.

This issue proposes refactoring CP2K's Libint wrapper to address code duplication and improve extensibility. The current integration is spread across multiple files, making it challenging to add new electronic-integral APIs or alternative libraries. The discussion aims to explore a more unified interface and its organizational structure.

The `q_T_sf` field, crucial for heat conduction simulations, is not being initialized. This is due to a missing allocation and computation step in `m_initial_condition` and a conditional logic error in `m_start_up` that fails to include `q_T_sf` when heat conduction is enabled.

The issue describes a compilation error encountered when attempting to transpose arrays with the 'device' attribute on a GPU target. The compiler fails to resolve the transpose generic procedures, preventing successful compilation. The expected behavior is for the code to compile successfully, allowing for the use of device arrays in transpose operations.

This issue is a comprehensive collection of requested features and enhancements related to k-point calculations in CP2K. It covers a wide range of functionalities including various DFT+U methods, symmetry reduction, Wannier functions, alternative diagonalization schemes, and post-SCF methods. Many of these features are already implemented, but several are still pending or require further discussion.

This issue requests the removal of a specific test case, `SMS_D_Ld5.f10_f10_mt201.I1850Clm60Sp.derecho_nvhpc.mosart-default`, from the expected fails list. The test is failing at the build step in recent versions of the CTSM software, as documented in a linked issue. An update has been made to the test's grid, but the core problem remains.

This issue proposes generalizing multi-instance settings within the EAMxx driver, likely to differentiate output NetCDF files for each instance. The suggestion is to handle this naming convention within the IO layer, incorporating instance details into the filename.

This issue identifies several minor typos and areas for clarification within the `obs_common_subset.html` documentation. The proposed fixes include correcting a variable name, rephrasing a description for better clarity, adding a missing apostrophe in a code snippet, refining the wording for a namelist entry, and making a more precise reference in the building instructions.

A critical lookup table file, p3_lookup_table_1.dat-v4.1.2, is not being automatically downloaded by the input_data procedure on a new machine. This missing file is causing segfaults, indicating a bug in the data retrieval process.

This issue proposes to eliminate the use of 'mpi-serial' in tests and simulations by leveraging the serial execution capabilities of modern MPI libraries. This change aims to simplify testing and simulation workflows by removing a specific serial MPI implementation, but it depends on an update to the 'cime' project or explicit configuration for specific systems.

This issue identifies an unused variable, `qflx_evap_can_col`, in the CTSM code. The variable is declared and allocated but is never used, and a similar variable, `qflx_evap_veg_col`, already exists. This is a code health issue that does not impact scientific results.

A bug in the FATES model causes liquid water boundary conditions to be incorrectly set to total soil water during the first timestep of each day. This occurs because the `dynamics_driv()` subroutine overwrites correct liquid water values set in `wrap_btran()`. The issue affects specific plant functional types and certain FATES diagnostics when soil ice is present.

This issue requests the addition of 32-bit tests for the 'skeleton' and 'simple diffusion' applications within the 'rose stem suite'. Currently, these applications only have 64-bit tests, and the goal is to ensure their functionality on 32-bit systems as well.

This bug report highlights a hard-coded path in CTSM modules that points to the deprecated '/glade/scratch' directory on NCAR supercomputers. The correct path has changed to '/glade/derecho/scratch', and the incorrect path prevents CTSM from running successfully, leading to permission denied errors during the case setup process.

This issue requests an update to timing tables for land-only computational sets. The provided link points to a repository containing these timing data, suggesting the task involves reviewing and potentially modifying existing documentation or data files related to computational performance.

This issue proposes creating a centralized 'models store' within `ftorch-utils` to house common neural network architectures like SimpleNet, MultiIONet, and BatchingNet. This aims to reduce code duplication across examples and tests by providing single points of truth for these models.

The `scalapack.pc` file installed by the CP2K toolchain incorrectly specifies `libdir=/lib` and requires system BLAS/LAPACK, causing linking errors when building MPI-enabled versions of CP2K. This leads to the system's BLAS/LAPACK being picked up instead of the toolchain-built OpenBLAS, resulting in undefined reference errors.

This issue identifies outdated terminology within the codebase, specifically the use of 'kernels' and 'compute elements' which have been replaced by 'components'. The goal is to update these terms to ensure consistency and prevent confusion for developers.

This issue reports a recurring problem with incorrect runoff mapping between the CTSM (Community Terrestrial System Model) and mizuRoute components in CESM. The problem appears to be exacerbated when lake polygons are included, leading to incorrect spatial patterns and values in the mapped runoff, potentially due to issues with normalization by land fraction during the regridding process.

This issue identifies that the `query_testlists` tool incorrectly handles multiple comments for a single test in `testlist_clm.xml`, only displaying the last one. The task is to merge these multiple comments into a single, consolidated comment for each affected test to ensure all relevant information is displayed.

This issue proposes a significant enhancement to the CP2K documentation, specifically the Input Reference. The goal is to improve usability for new users by providing more detailed explanations of keywords, including practical usage, typical use cases, parameter sensitivity, and common pitfalls, rather than relying solely on brief descriptions and external literature. The suggestion is to expand theoretical background and computational methodology sections, cross-linking them with keyword descriptions, and potentially encouraging community contributions.

This issue highlights a missing documentation entry for two specific files, `seedname.vdw` and `seedname_band_proj.dat`, within the user guide's file description chapter. The user guide currently references these files but fails to explain their purpose or content.

This issue requests the addition of solutions for specific examples (15 and 23-28) to a tutorial's solution booklet. It's an enhancement to the existing documentation, aiming to provide more complete learning resources for users.

The user observed that the order of specified atomic projections in the nnkpt file is not preserved when listed on a single line, with orbitals being sorted by their angular momentum quantum number (l). This behavior is contrasted with specifying projections on separate lines, which does maintain the order. The user is seeking clarification on whether this is intended behavior and if it's documented, as the ordering is important for certain operations like symmetrization.

The user is reporting a potential error in Figure 14f of the solution booklet. They were able to reproduce figures 14a-e but not 14f, and observed that figures 14e and 14f appear identical in the booklet. They have attached their own reproduction of 14f with specific disentanglement parameters for review.

A user has successfully compiled CP2K with Intel oneAPI 2025.2.1, but is experiencing significantly slower performance and a memory leak during cell optimization tasks compared to GCC/OpenMPI builds. This issue persists even with an older version of oneAPI, suggesting potential compatibility problems between CP2K and oneAPI, beyond just compilation.

A user is reporting that the exchange-correlation energy is calculated as exactly zero for an r2SCAN + rVV10 functional combination in CP2K version 2026.2. This unexpected result occurs despite the calculation completing successfully, and the user has provided input and output files for debugging.

A latent out-of-bounds read occurs in the `s_compute_viscous_stress_tensor` function when a finite-difference stencil for an immersed-boundary body is centered on a cell adjacent to a domain boundary. This happens because the velocity-gradient stencil indexes coefficient arrays that are only allocated for interior cells, leading to an invalid read when accessing boundary ghost cells.

The user is questioning the implementation of Hirshfeld charge calculations in CP2K, specifically regarding the SHAPE_FUNCTION GAUSSIAN and SHAPE_FUNCTION DENSITY with SELF_CONSISTENT T methods. They believe these methods may not adhere to standard schemes and produce chemically unintuitive charges, seeking clarification and potential options to revert to older definitions.

This issue highlights a potential inaccuracy in how constrained molecular dynamics (cAIMD) is used to calculate potential of mean force (PMF) in some reported works. The user points out that these works incorrectly interpret the Lagrange multiplier from the SHAKE algorithm as the ensemble-averaged constrained force, neglecting important corrections (Z and G). While the official CP2K example is deemed acceptable for simple distance constraints, the user argues that for more complex collective variables (CVs), these corrections are crucial and their omission can lead to significant errors in derived activation energies and reaction rates.