A faster way to CONQUEST DFT calculations 🚀🚀🚀
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This image is build based on zhonger/oneapi-hpckit:latest, including the latest version of openmpi, fftw3 and CONQUEST.
Here is the softwares' version list.
| Software Name | Version |
|---|---|
| openmpi | v4.1.0 |
| fftw3 | v3.3.9 |
| CONQUEST | v1.0.6 |
docker run -ti -d --name dev zhonger/conquest:latest
docker exec -ti dev /bin/zsh
After entering the container, you can run Conquest command to test if everything is ok.
In order to be more convenient for users, this image has set alias names for the two commands of CONQUEST. Here is the information in detail.
| Original Command Name | Alias Name |
|---|---|
| Conquest | cq |
| MakeIonFiles | cqion |
Using -v {Directory in Host}:{Directory in Container} options at startup of the Container.
The advantage of this is that the file modification of the Container and the Host is consistent.
If there is a backup of the original file, this method is preferable.
Docker provides docker cp command to help the file transmission between the Host and the Container. Here is the command in detail.
# copy file from host to container
docker cp hostfile dev:/home/ubuntu
# copy file from container to host
docker cp dev:/home/ubuntu/containerfile ./
The advantage of this method is that the file modification in the Container will not affect the file of the Host and the code can be maintained independently.
If you don't need to modify the file frequently during use, just copy the output result after the code is run, this method is preferable.
| Tags | Features |
|---|---|
| slurm | conquest, slurm and pbs |
| slurm-17.11.2 | conquest, slurm-17.11.2 and pbs |
| slurm-ssh | conquest, slurm, pbs and ssh |
| 1.0.6 | conquest-1.0.6 |
| 1.0.6 | conquest-1.0.6 |
| latest | equal to tag slurm |
本镜像基于 zhonger/oneapi-hpckit:latest 构建,包括 openmpi,fftw3,CONQUEST最新版本。
目前其中软件版本如下:
| 软件名 | 版本号 |
|---|---|
| openmpi | v4.1.0 |
| fftw3 | v3.3.9 |
| CONQUEST | v1.0.6 |
docker run -ti -d --name dev zhonger/conquest:latest
docker exec -ti dev /bin/zsh
进入容器后可以使用 Conquest 命令测试是否可以正常运行。
为了方便使用,本镜像已经在 .zshrc 文件中为 CONQUEST 的两个命令分别设置了别名,以下为具体对应:
| 原始命令名称 | 别名 |
|---|---|
| Conquest | cq |
| MakeIonFiles | cqion |
在容器启动时添加 -v {Directory in Host}:{Directory in Container} 来挂载文件夹到容器里。
这样的优势是容器和宿主机的文件修改保持一致。如果有原始文件的备份,这种方法比较可取。
完整容器启动命令为 docker run -ti -d -v /home/host:/home/container --name dev zhonger/conquest:latest。
Docker 本身提供 docker cp 命令来为容器运行过程中容器与宿主机之间的文件传输提供帮助,以下为具体使用方法:
# 从宿主机复制文件到容器
docker cp hostfile dev:/home/ubuntu
# 从容器复制文件到宿主机
docker cp dev:/home/ubuntu/containerfile ./
这种方法的好处就是容器内的文件修改不会影响到宿主机的文件,能够保持独立性。
如果在使用过程中不需要经常修改文件,只需代码运行之后复制输出结果的话,这种方法比较可取。
| 版本号 | 特性 |
|---|---|
| slurm | 包含最新 conquest, slurm 和 pbs |
| slurm-17.11.2 | 包含最新 conquest, slurm-17.11.2 和 pbs |
| slurm-ssh | 包含最新 conquest, slurm, pbs 和 ssh |
| 1.0.6 | 包含 conquest-1.0.6 |
| latest | 等同于 slurm 版本 |
Content type
Image
Digest
Size
7.4 GB
Last updated
over 5 years ago
docker pull zhonger/conquest