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10 changes: 7 additions & 3 deletions .github/workflows/exe.yml
Original file line number Diff line number Diff line change
Expand Up @@ -35,12 +35,16 @@ jobs:

- run: make v v.so

- run: |
mv ./v ./v.${{ runner.os }}.exe
mv ./v.so ./v.${{ runner.os }}.so

- name: Upload wheels
if: ${{ inputs.upload-artifact }}
uses: actions/upload-artifact@v6
with:
path: |
./v
./v.so
name: v.${{ matrix.os }}.exe
./v.${{ runner.os }}.exe
./v.${{ runner.os }}.so
name: v.${{ matrix.os }}.zip
if-no-files-found: error
4 changes: 2 additions & 2 deletions .github/workflows/release.yml
Original file line number Diff line number Diff line change
Expand Up @@ -47,8 +47,8 @@ jobs:
with:
files: |
./wheelhouse/**/*.whl
./wheelhouse/**/v
./wheelhouse/**/v.so
./wheelhouse/**/v.*.exe
./wheelhouse/**/v.*.so
body_path: .github/CHANGELOG.md
env:
Expand Down
29 changes: 16 additions & 13 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -21,13 +21,16 @@ See python package page
Provides wrapper scripts with a simple installation and
allows to open unsupported file formats with `cclib`.

## Download [↑](#download)
```
wget https://github.com/briling/v/releases/latest/download/v
## Download
```bash
# uncomment your OS:
#OS=Linux
#OS=macOS
wget https://github.com/briling/v/releases/latest/download/v.${OS}.exe --output-document=./v
chmod +x ./v
```

## Build [↑](#contents)
## Build

See build [instructions](BUILD.md).

Expand All @@ -36,7 +39,7 @@ See build [instructions](BUILD.md).
* `GNU/Linux` / `Cygwin` / `macOS`
* `X11` / `XQuartz`

## Usage [↑](#contents)
## Usage
```
./v file [file2 ... fileN] [options]
```
Expand Down Expand Up @@ -244,10 +247,10 @@ Spherical confinement can be specified from the command-line by the following:
</details>


## Examples [↑](#contents)
## Examples
* `mol/C3H6~mCPBA_01x11.qm.out` — geometries + vibrations
```
./v mol/C3H6~mCPBA_01x11.qm.out
./v mol/C3H6~mCPBA_01x11.qm.out
```
![Transition state mode animation](fig/C3H6~mCPBA_01x11.qm.out_01.gif)
```
Expand All @@ -256,22 +259,22 @@ Spherical confinement can be specified from the command-line by the following:
![Transition state optimization](fig/C3H6~mCPBA_01x11.qm.out_03.png)
* `mol/S8.qm.out` — geometries
```
./v mol/S8.qm.out z:1,1,2,0,0
./v mol/S8.qm.out z:1,1,2,0,0
```
![S8 equilibrium structure](fig/S8.qm.out_69.png)
* `mol/C10H16.qm.out` — vibrations
```
./v mol/C10H16.qm.out
./v mol/C10H16.qm.out
```
![Adamantane mode animation](fig/C10H16.qm.out_72.gif)
* `mol/1372_D02.340_1.out` — PBC simulation
```
./v mol/1372_D02.340_1.out bonds:0 cell:b10.7
./v mol/1372_D02.340_1.out bonds:0 cell:b10.7
```
![Atoms in cell with PBC](fig/1372_D02.340_1.out_1024.gif)
* `mol/mol0001.xyz`, `mol/mol0002.xyz` — `.xyz` files with atomic numbers and atomic symbols
```
./v mol/mol0001.xyz mol/mol0002.xyz symtol:1e-2
./v mol/mol0001.xyz mol/mol0002.xyz symtol:1e-2
```
![Dimethyl ether structure](fig/mol0002.xyz_3.png)

Expand All @@ -280,11 +283,11 @@ Spherical confinement can be specified from the command-line by the following:
./v mol/MOL_3525.ext.xyz
```
```
./v mol/MOL_3525.xyz cell:8.929542,0.0,0.0,4.197206,8.892922,0.0,0.480945,2.324788,10.016044
./v mol/MOL_3525.xyz cell:8.929542,0.0,0.0,4.197206,8.892922,0.0,0.480945,2.324788,10.016044
```
![Organic crystal cell](fig/MOL_3525.xyz_1.gif)

* Currently two colorschemes are supported
* Currently two colorschemes are supported
(thanks to [@iribirii](https://github.com/iribirii))
```
v mol/periodic.in bonds:0 colors:v # default
Expand Down
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