semvec/pypi-packages huggingface dataset:
esteem 1.0.1
Explicit Solvent Toolkit for Electronic Excitations of Molecules
Requires Python: >=3.7

ESTEEM: Explicit Solvent Toolkit for Electronic Excitations in Molecules
========================================================================

## Contents of package:

A python package that uses the Atomic Simulation Environment python
packages, and a range of optional calculators that ASE can make
available, to perform calculations of excited states of explicitly-solvated
solute molecules.

## Dependencies:

* Python 3
* ASE (tested on 3.19.0)

## Codes which can be interfaced with (all optional):
* NWChem >=6.6 (tested on 6.6, 6.8, 7.0)
* ORCA >= 5.0.2
* AMBER (tested on AmberTools 16.0 and 20.0)
* LAMMPS
* ONETEP (tested on 5.3.x and 6.0)
* PhysNet
* MACE
* AMP
* SpecPyCode
* EZFCF

## License:

This package is distributed under the MIT License.

## Setup:

Install the package via pip:

pip install esteem

Write a script that imports esteem tasks and wrappers (or adapt something from
/examples)

Run the script, specifying the task, seedname and task_target

python my_script.py <task> <seedname> <task_target>

eg

python cate.py solutes cate gs_PBE

The script should invoke the main drivers routine once the tasks are set up.

Some wrappers require only another python package: if this is correctly
installed the code should work. Other wrappers require a binary, and
in most cases this will need to be specified - see the instructions on 
each wrapper for more details.
ipfskvs 0.1.17
IPFS Key Value Store
Requires Python: >=3.11,<4.0

# ipfs (interplanetary filesystem) kvs (key value store)

![](https://img.shields.io/readthedocs/ipfs-kvs?label=readthedocs)
![](https://img.shields.io/github/actions/workflow/status/nanoswap/ipfskvs/test.yml?label=tests)
![](https://img.shields.io/snyk/vulnerabilities/github/nanoswap/ipfskvs)
![](https://img.shields.io/pypi/pyversions/ipfskvs)

- [Installation](#installation)
- [Documentation](#documentation)
  * [Build docs locally](#build-docs-locally)
- [Tests](#tests)
  * [Before running tests:](#before-running-tests-)
    + [Regenerate pb2.py files](#regenerate-pb2py-files)
    + [Ipfs setup](#ipfs-setup)
    + [Run the ipfs daemon](#run-the-ipfs-daemon)
- [IPFS troubleshooting](#ipfs-troubleshooting)

## Installation

```
pip install ipfskvs
```

## Documentation

https://ipfs-kvs.readthedocs.io/

### Build docs locally
`mkdocs serve`

## Tests
To only run tests: `pytest --cov=ipfskvs --log-cli-level=debug`  
To run all checks: `nox`

### Before running tests:

#### Regenerate pb2.py files 
```
cd protobuf;
protoc --python_out=../proto --proto_path=protobuf protobuf/sample.proto
```

#### Ipfs setup
https://docs.ipfs.tech/install/  

#### Run the ipfs daemon
```
ipfs daemon --api /ip4/0.0.0.0/tcp/5001
```
Check the status of your node at:
  - http://localhost:5001/webui
  - https://webui.ipfs.io/#/status


## IPFS troubleshooting

Set the log level, send the logs to a file, and search the file for relevant messages
```
export IPFS_LOGGING=<debug|info|error>
ipfs daemon --debug 2>&1 | tee ipfs.log
cat ipfs.log | grep test_directory
```

If you find something important, you can show the first few lines around that message
```
grep -C 10 '2023-04-13T17:31:49.712-0400' ipfs.log
```

Here is an example of an error message in these logs:
```
2023-04-13T17:31:49.712-0400	DEBUG	cmds/http	http/handler.go:90	incoming API request: /files/mkdir?arg=test_directory
2023-04-13T17:31:49.712-0400	DEBUG	cmds	go-ipfs-cmds@v0.8.2/command.go:161	error occured in call, closing with error: paths must start with a leading slash
```
stactools-geoparquet-items 0.4.0
Uses stac-geoparquet to generate a geoparquet for a list of STAC items
Keywords: stactools,pystac,catalog,STAC

# stactools-geoparquet-items

[![PyPI](https://img.shields.io/pypi/v/stactools-geoparquet-items)](https://pypi.org/project/stactools-geoparquet-items/)

- Name: geoparquet-items
- Package: `stactools.geoparquet_items`
- [stactools-geoparquet-items on PyPI](https://pypi.org/project/stactools-geoparquet-items/)
- Owner: @m-mohr

Uses stac-geoparquet to generate a geoparquet for a list of STAC items.

## Installation

```shell
pip install stactools-geoparquet-items
```

## Command-line Usage

Use `stac geoparquet-items --help` to see all subcommands and options.

### Create GeoParquet from STAC Items

You need to provide a folder to read the items (deeply) from.
Then you provide a file to write the geoparquet to.
Optionally, you can add the geoparquet as an asset to a STAC Collection.

```shell
stac geoparquet-items create https://example.com/collections/id/items result.geoparquet
```

```shell
stac geoparquet-items create /path/to/folder result.geoparquet --collection /path/to/collection.json
```

### Convert from GeoParquet to other file formats

Convert from geoparquet to GeoPackage (without stac_version, type and assets):

```shell
stac geoparquet-items convert source.geoparquet result.gpkg
```

Convert to FlatGeoBuf and exclude even more fields:

```shell
stac geoparquet-items convert source.geoparquet result.fgb --format flatgeobuf --exclude stac_version,type,assets,links,collection
```

Supported formats: flatgeobuf, geojson, geojsonseq, gpkg (default), shapefile

### Show information about a geoparquet file

You can easily retrieve metadata and a data excerpt:

```shell
stac geoparquet-items info source.geoparquet
```

## Contributing

We use [pre-commit](https://pre-commit.com/) to check any changes.
To set up your development environment:

```shell
pip install -e .
pip install -r requirements-dev.txt
pre-commit install
```

To check all files:

```shell
pre-commit run --all-files
```