mirror of
https://github.com/TREX-CoE/trexio.git
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83 lines
2.8 KiB
Markdown
83 lines
2.8 KiB
Markdown
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# TREXIO
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[](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml)
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TREX library fo efficient I/O.
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## Minimal requirements (for users):
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- Autotools (autoconf, automake, libtool)
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- C compiler (gcc/icc/clang)
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- Fortran compiler (gfortran/ifort)
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- HDF5 library (>= 1.8)
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## Installation procedure from the tarball (for users):
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1. Download the `trexio-<version>.tar.gz` file
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2. `gzip -cd trexio-<version>.tar.gz | tar xvf -`
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3. `cd trexio-<version>`
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4. `./configure --enable-silent-rules`
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5. `make`
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6. `make check`
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7. `sudo make install`
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**Note: on systems with no `sudo` access, one can replace `./configure` with `./configure prefix=${PWD}/_install` in order to execute `make install/uninstall` commands without `sudo` privileges.**
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## Additional requirements (for developers):
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- python3 (>= 3.6)
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- Emacs (>= 26.0)
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## Installation procedure from the GitHub repo clone (for developers):
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1. `git clone https://github.com/TREX-CoE/trexio.git`
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2. `cd trexio`
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3. `./autogen.sh`
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4. `TREXIO_DEVEL=1 ./configure --enable-maintainer-mode`
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5. `make`
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6. `make check`
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7. `sudo make install`
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## Naming convention
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The primary TREXIO API is composed of the following functions:
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- `trexio_open`
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- `trexio_write_[group]_[variable]`
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- `trexio_read_[group]_[variable]`
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- `trexio_has_[group]_[variable]`
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- `trexio_close`
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where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file (for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page).
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For example, consider the `coord` variable (array), which belongs to the `nucleus` group. The TREXIO user can write or read it using `trexio_write_nucleus_coord` or `trexio_read_nucleus_coord` functions, respectively.
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Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`.
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There is no naming conflict when, for example, `num` variable exists both in the `nucleus` group (i.e. the number of nuclei) and in the `mo` group (i.e. the number of molecular orbitals).
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These quantities can be accessed using the corresponding `trexio_[has|read|write]_nucleus_num` and `trexio_[has|read|write]_mo_num`, respectively.
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## Tutorial
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**TODO**
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## Technical documentation
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[Documentation generated from TREXIO org-mode files.](https://trex-coe.github.io/trexio/)
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### Miscellaneous
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Note: The code should be compliant with the C99 [CERT C coding
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standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf). This can be checked with the `cppcheck` tool.
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