Simon's feedback
{% set name = "openff-recharge" %}
-{% set version = "0.0.1a4" %}
+{% set version = "0.0.1a6" %}
package:
name: {{ name }}
@@ -7,7 +7,7 @@ package:
source:
url: https://github.com/openforcefield/{{ name }}/archive/{{ version | replace("a", "-alpha.") }}.tar.gz
- sha256: "00a2d2285a6059b3cd4f2c4d64caa261c660f8b071ae27e193353bbb1b5837e2"
+ sha256: "1800043c61320ae2f90129bbcb66fb897254c62a3301c906867c6016c095664b"
build:
noarch: python
@@ -23,6 +23,8 @@ requirements:
run:
- python >=3.6
- click
+ - tqdm
+ - cmiles-base
- numpy
- pydantic
- jinja2
@@ -39,10 +41,10 @@ about:
license: MIT
license_family: MIT
license_file: LICENSE
- summary: An automated framework for generating optimized partial charges for molecules.
+ summary: A framework for generating partial charges for molecules from QC data.
description: |
- An automated framework for optimising molecular partial charges against electrostatic
- potential data using bond-charge corrections
+ A framework which aims to provide utilities for optimising the partial charges of
+ molecules against QC derived electrostatic potential and electric field data.
doc_url: https://github.com/openforcefield/openff-recharge
dev_url: https://github.com/openforcefield/openff-recharge
