Abby Ista

**Summary** Enable automatic virtual environment packing with pypi. **Details** Straigten out the entire workflow and automatize.

**Summary** Enable automatic virtual environment packing with conda and making the easy-installation package. **Details** Straigten out the entire workflow and automatize.

**Summary** Enable automatic virtual environment packing with docker. **Details** Create Dockerfile for the entire workflow.

Help wanted: How to reference the Q6 and it's derivatives defined in Plumed?

6

Hello. I want to use the Q6 defined in Plumed. But failed to find it in wrapper. I have two questions. 1. Is it compiled in libplumed.so or libplumedkernel.so? If...

Fail when use organization secret in workflow

5

Automatic mirror works when I use a secret stored in the source repo. But failed when I used a secret stored in organization. Here is my workflow .yml file: ```yml...

[Parameters] Why are there tow "type_map" items in param.json?

1

**Summary** There are two items of `type_map = ["C", "H"]` in the [param.json of the most recent example](https://github.com/deepmodeling/dpgen/blob/master/examples/run/dp2.x-gromacs-gaussian/param.json). ```json { **"type_map": ["H", "C", "N", "O", "F", "S", "Cl"],** "mass_map": [2,...

[BUG] Some of autotest initersitial jobs fail to create element.out

2

**Summary** Some of the autotest interstitial jobs raise this Error when performing `dpgen autotest make interstitial.json`, some don't. ```python Traceback (most recent call last): File "/opt/anaconda3/bin/dpgen", line 8, in sys.exit(main())...

add training_reuse_decay_steps

1

When starting with init-model, add a "training_reuse_decay_steps" parameter.

**Summary** Enable automatic virtual environment packing with docker. **Details** Create Dockerfile for the entire workflow.

After installation with `python setup.py install`, performed in the git cloned latest master branch, the command `airflow -h` raises the following error ```python import httpx File "/opt/anaconda3/lib/python3.8/site-packages/httpx-0.19.0-py3.8.egg/httpx/__init__.py", line 2, in...